Tejs Vegge

Tejs Vegge

Professor, Head of Section

DTU ENERGY
Department of Energy Conversion and Storage

Technical University of Denmark

Anker Engelunds Vej

Building 301, room 113

2800 Kgs. Lyngby

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2020
 

Energy-entropy competition in cation-hydroxyl interactions at the liquid water-Pt(111) interface

Kristoffersen, Henrik H. ; Chan, Karen ; Vegge, Tejs ; Hansen, Heine Anton
in: Chemical Communications

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2020     |    DOI: https://doi.org/10.1039/c9cc07769c

 

From Trigonal to Cubic LiVO2: A High-Energy Phase Transition Towards Disordered Rock Salt Materials

Chable, Johann ; Baur, Christian ; Chang, Jinhyun ; Wenzel, Sebastian ; García Lastra, Juan Maria ; Vegge, Tejs
in: Journal of Physical Chemistry C

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2020     |    DOI: https://doi.org/10.1021/acs.jpcc.9b11235

 

Machine Learning Accelerated Genetic Algorithms for Computational Materials Search

Jennings, Paul ; Lysgaard, Steen ; Hummelshøj, Jens Strabo ; Vegge, Tejs ; Bligaard, Thomas
in: Npj Computational Materials

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2020

2019
 

2D transition metal–TCNQ sheets as bifunctional single-atom catalysts for oxygen reduction and evolution reaction (ORR/OER)

Deng, Qingming ; Zhao, Jiong ; Wu, Tiantian ; Chen, Guibin ; Hansen, Heine Anton ; Vegge, Tejs
in: Journal of Catalysis, vol: 370, pages: 378-384

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1016/j.jcat.2018.12.012

 

Charge Transport in Alkali-Metal Superoxides: A Systematic First-Principles Study

Mathiesen, Nicolai Rask ; Yang, Sheng ; García-Lastra, Juan Maria ; Vegge, Tejs ; Siegel, Donald J.
in: Chemistry of Materials, vol: 31, issue: 21, pages: 9156-9167

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.chemmater.9b03592

  PDF

CLEASE: A versatile and user-friendly implementation of Cluster Expansion method

Chang, Jinhyun ; Kleiven, David ; Melander, Marko ; Akola, Jaakko ; García Lastra, Juan Maria ; Vegge, Tejs
in: Journal of Physics: Condensed Matter, vol: 31, issue: 32

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1088/1361-648X/ab1bbc

 

CLEASE: Implementation of cluster expansion method in atomic simulation environment package

García Lastra, Juan Maria ; Chang, Jin ; Vegge, Tejs
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 257
Presented at:
257th ACS National Meeting and Exposition

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2019

  PDF

Density Functional Theory Study of Redox Potential Shifts in LixMnyFe1-yPO4 Battery Electrodes

Loftager, Simon ; Schougaard, Steen Brian ; Vegge, Tejs ; García Lastra, Juan Maria
in: The Journal of Physical Chemistry Part C, vol: 123, issue: 1, pages: 102-109

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jpcc.8b09167

 

Exploiting symmetry to speed up symmetric nudge elastic band calculations

García Lastra, Juan Maria ; Mathiesen, Nicolai Rask ; Vegge, Tejs
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 257
Presented at:
257th ACS National Meeting and Exposition

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2019

  PDF

Genetic algorithms for computational materials discovery accelerated by machine learning

C. Jennings, Paul ; Lysgaard, Steen ; Hummelshøj, Jens Strabo ; Vegge, Tejs ; Bligaard, Thomas
in: n p j Computational Materials, vol: 5

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1038/s41524-019-0181-4

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Improved cycling stability in high-capacity Li-rich vanadium containing disordered rock salt oxyfluoride cathodes

Baur, Christian ; Källquist, Ida ; Chable, Johann ; Chang, Jin Hyun ; Johnsen, Rune E. ; Ruiz-Zepeda, Francisco ; Ateba Mba, Jean-Marcel ; Naylor, Andrew J. ; García-Lastra, Juan Maria ; Vegge, Tejs ; Klein, Franziska ; Schür, Annika R. ; Norby, Poul ; Edström, Kristina ; Hahlin, Maria ; Fichtner, Maximilian
in: Journal of Materials Chemistry A, vol: 7, issue: 37, pages: 21244-21253

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1039/c9ta06291b

 

Improved Electrocatalytic Water Splitting Reaction on CeO2(111) by Strain Engineering: A DFT+U Study

Wu, Tiantian ; Vegge, Tejs ; Hansen, Heine Anton
in: ACS Catalysis, vol: 9, pages: 4853-4861

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acscatal.9b00203

  PDF

Improving the Activity of M-N4 Catalysts for the Oxygen Reduction Reaction by Electrolyte Adsorption

Svane, Katrine L. ; Reda, Mateusz ; Vegge, Tejs ; Hansen, Heine A.
in: ChemSusChem, vol: 12, issue: 23, pages: 5133-5141

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1002/cssc.201902443

 

Mechanism of Water Splitting on Gadolinium-Doped CeO2(111): A DFT + U Study

Wu, Tiantian ; Deng, Qingming ; Hansen, Heine Anton ; Vegge, Tejs
in: Journal of Physical Chemistry C, vol: 123, issue: 9, pages: 5507-5517

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jpcc.8b12037

  PDF

Reversible ammonia-based and liquid organic hydrogen carriers for high-density hydrogen storage: Recent progress

Makepeace, Joshua W. ; He, Teng ; Weidenthaler, Claudia ; Jensen, Torben R. ; Chang, Fei ; Vegge, Tejs ; Ngene, Peter ; Kojima, Yoshitsugu ; de Jongh, Petra E. ; Chen, Ping ; David, William I.F.
in: International Journal of Hydrogen Energy, vol: 44, issue: 15, pages: 7746-7767

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1016/j.ijhydene.2019.01.144

 

R-NEB: Accelerated Nudged Elastic Band Calculations by Use of Reflection Symmetry

Mathiesen, Nicolai Rask ; Jonsson, Hannes ; Vegge, Tejs ; García Lastra, Juan Maria
in: Journal of Chemical Theory and Computation, vol: 15, issue: 5, pages: 3215-3222

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jctc.8b01229

 

Role of Long-Range Dispersion Forces in Modeling of MXenes as Battery Electrode Materials

Tygesen, Alexander S. ; Pandey, Mohnish ; Vegge, Tejs ; Thygesen, Kristian Sommer ; García-Lastra, Juan M.
in: The Journal of Physical Chemistry Part C, vol: 123, issue: 7, pages: 4064-4071

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jpcc.8b11663

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The influence of silica surface groups on the Li-ion conductivity of LiBH4/SiO2 nanocomposites

Ngene, Peter ; Lambregts, Sander F. H. ; Blanchard, Didier ; Vegge, Tejs ; Sharma, Manish ; Hagemann, Hans ; de Jongh, Petra E
in: Physical Chemistry Chemical Physics, vol: 21, issue: 40, pages: 22456-22466

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1039/c9cp04235k

2018
  PDF

Adiabatic and Nonadiabatic Charge Transport in Li-S Batteries

Park, Haesun ; Kumar, Nitin ; Melander, Marko ; Vegge, Tejs ; García Lastra, Juan Maria ; Siegel, Donald Jason
in: Chemistry of Materials, vol: 30, issue: 3, pages: 915-928

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1021/acs.chemmater.7b04618

  PDF

clean energy materials innovation challenge

Vegge, Tejs ; Thygesen, Kristian Sommer ; Aspuru-Guzik, Alan
Publisher: Technical University of Denmark, Report name: clean energy materials innovation challenge, (ISBN: 978-87-93458-57-4), pages: 81-88

Type: Report chapter (Peer reviewed)

Status: Published     |    Year: 2018

 

Combinatorial selection of a two-dimensional 3d-TM-tetracyanoquinodimethane (TM-TCNQ) monolayer as a high-activity nanocatalyst for CO oxidation

Deng, Qingming ; Wu, Tiantian ; Chen, Guibin ; Hansen, Heine Anton ; Vegge, Tejs
in: Physical Chemistry Chemical Physics, vol: 20, issue: 7, pages: 5173-5179

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1039/c7cp07988e

  PDF

Combined DFT and DEMS investigation of the effect of dopants in secondary zinc‐air batteries

Lysgaard, Steen ; Christensen, Mathias K. ; Hansen, Heine A. ; García Lastra, Juan Maria ; Norby, Poul ; Vegge, Tejs
in: ChemSusChem (Print), vol: 11, issue: 12, pages: 1933-1941

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1002/cssc.201800225

  PDF

Comparative DFT+U and HSE Study of the Oxygen Evolution Electrocatalysis on Perovskite Oxides

Tripkovic, Vladimir ; Hansen, Heine Anton ; García Lastra, Juan Maria ; Vegge, Tejs
in: The Journal of Physical Chemistry Part C, vol: 122, issue: 2, pages: 1135-1147

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1021/acs.jpcc.7b07660

 

Computational design of nanoalloy catalysts from DFT, genetic algorithms and machine learning

Vegge, Tejs ; Jennings, Paul ; Bligaard , Thomas ; Hansen, Heine
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 253
Presented at:
253rd ACS National Meeting

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2018

  PDF

Computational screening of doped αMnO2 catalystsfor the oxygen evolution reaction

Tripkovic, Vladimir ; Hansen, Heine Anton ; Vegge, Tejs
in: ChemSusChem (Print), vol: 11, issue: 3, pages: 629-637

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1002/cssc.201701659

 

Correction to Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method

Melander, Marko ; Jónsson, Elvar Örn ; Mortensen, Jens Jørgen ; Vegge, Tejs ; García Lastra, Juan Maria
in: Journal of Chemical Theory and Computation, vol: 14, issue: 2, pages: 1170

Type: Comment/debate (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1021/acs.jctc.8b00053

 

DFT study of stabilization effects on N-doped graphene for ORR catalysis

Reda, Mateusz ; Hansen, Heine Anton ; Vegge, Tejs
in: Catalysis Today, vol: 312, pages: 118-125

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1016/j.cattod.2018.02.015

 

DFT Study of the Oxygen Reduction Reaction on Carbon-Coated Iron and Iron Carbide

Reda, Mateusz ; Hansen, Heine Anton ; Vegge, Tejs
in: ACS Catalysis, vol: 8, pages: 10521-10529

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1021/acscatal.8b02167

 

Enhanced Oxygen Reduction Activity by Selective Anion Adsorption on Non-Precious-Metal Catalysts

Holst-Olesen, Kaspar ; Reda, Mateusz Krzysztof ; Hansen, Heine Anton ; Vegge, Tejs ; Arenz, Matthias
in: A C S Catalysis, vol: 8, pages: 7104-7112

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1021/acscatal.8b01584

 

Identification of systematic DFT-errors and uncertainty estimation in catalyst design using machine learning

Vegge, Tejs ; Christensen, Rune ; Dickens, Colin ; Hansen, Heine
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 255
Presented at:
255th ACS National Meeting & Exposition

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2018

  PDF

OH formation and H-2 adsorption at the liquid water-Pt(111) interface

Kristoffersen, Henrik H. ; Vegge, Tejs ; Hansen, Heine Anton
in: Chemical Science, vol: 9, issue: 34, pages: 6912-6921

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1039/c8sc02495b

 

Thermodynamic and Kinetic Limitations for Peroxide and Superoxide Formation in Na-O2 Batteries

Mekonnen, Yedilfana S. ; Christensen, Rune ; García-Lastra, Juan M. ; Vegge, Tejs
in: Journal of Physical Chemistry Letters, vol: 9, issue: 15, pages: 4413-4419

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1021/acs.jpclett.8b01790

2017
  PDF

A density functional theory study of the carbon-coating effects on lithium iron borate battery electrodes

Loftager, Simon ; García Lastra, Juan Maria ; Vegge, Tejs
in: Physical Chemistry Chemical Physics, vol: 19, pages: 2087-2094

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1039/C6CP06312H

 

Computational Study of Nb-Doped-SnO2/Pt Interfaces: Dopant Segregation, Electronic Transport, and Catalytic Properties

Fu, Qiang ; Halck, Niels Bendtsen ; Hansen, Heine Anton ; García Lastra, Juan Maria ; Vegge, Tejs
in: Chemistry of Materials, vol: 29, issue: 4, pages: 1641-1649

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1021/acs.chemmater.6b04879

  PDF

Electrochemical Reduction of CO2 on IrxRu(1–x)O2(110) Surfaces 

Bhowmik, Arghya ; Hansen, Heine Anton ; Vegge, Tejs
in: A C S Catalysis, vol: 7, pages: 8502–8513

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1021/acscatal.7b02914

  PDF

From 3D to 2D Co and Ni Oxyhydroxide Catalysts: Elucidation of the Active Site and Influence of Doping on the Oxygen Evolution Activity

Tripkovic, Vladimir ; Hansen, Heine Anton ; Vegge, Tejs
in: A C S Catalysis, vol: 7, issue: 12, pages: 8558-8571

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1021/acscatal.7b02712

  PDF

Initiative Towards Non-Precious Metal Polymer Fuel Cells (NonPrecious)

Jensen, Jens Oluf ; Shypunov, Illia ; Cleemann, Lars Nilausen ; Li, Qingfeng ; Hansen, Heine Anton ; Vegge, Tejs ; Holst-Olesen, Kaspar ; Zana, Alessandro ; Arenz, Matthias ; Hjuler, Hans Aage ; Steenberg, Thomas ; Juul Larsen, Mikkel ; Sun, Shuhui ; Dodelet, Jean-Pol ; Shen, Peikang
Presented at:
Electrochemical Science and Technology Conference 2017

Type: Conference abstract for conference

Status: Published     |    Year: 2017

  PDF

Lithium-Oxygen Batteries: At a Crossroads?

Vegge, Tejs ; García Lastra, Juan Maria ; Siegel, Donald Jason
in: Current Opinion in Electrochemistry, vol: 6, issue: 1, pages: 100-107

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1016/j.coelec.2017.10.014

  PDF

Orientation-Dependent Oxygen Evolution on RuO2 without Lattice Exchange

Stoerzinger, Kelsey A. ; Diaz-Morales, Oscar ; Kolb, Manuel ; Rao, Reshma R. ; Frydendal, Rasmus ; Qiao, Liang ; Wang, Xiao Renshaw ; Halck, Niels Bendtsen ; Rossmeisl, Jan ; Hansen, Heine Anton ; Vegge, Tejs ; E. L. Stephens, Ifan ; Koper, Marc T. M. ; Shao-Horn, Yang
in: ACS Energy Letters, vol: 2, issue: 4, pages: 876-881

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1021/acsenergylett.7b00135

  PDF

Potential- and Rate-Determining Step for Oxygen Reduction on Pt(111)

Tripkovic, Vladimir ; Vegge, Tejs
in: Journal of Physical Chemistry C, vol: 121, issue: 48, pages: 26785–26793

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1021/acs.jpcc.7b07472

  PDF

Quasi-Elastic Neutron Scattering Studies on Solid Electrolytes for solid state Lithium Batteries

Blanchard, Didier ; Mýrdal, Jón Steinar Garðarsson ; Sveinbjörnsson, Dadi Þorsteinn ; Vegge, Tejs
Presented at:
21st International Conference on Solid State Ionics

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2017

  PDF

The Atomic Simulation Environment - A Python library for working with atoms

Larsen, Ask Hjorth ; Mortensen, Jens Jørgen ; Blomqvist, Jakob ; Castelli, Ivano Eligio ; Christensen, Rune ; Dulak, Marcin ; Friis, Jesper ; Groves, Michael ; Hammer, Bjørk ; Hargus, Cory ; Hermes, Eric ; C. Jennings, Paul ; Jensen, Peter Bjerre ; Kermode, James ; Kitchin, John ; Kolsbjerg, Esben ; Kubal, Joseph ; Kaasbjerg, Kristen ; Lysgaard, Steen ; Maronsson, Jon Bergmann ; Maxson, Tristan ; Olsen, Thomas ; Pastewka, Lars ; Peterson, Andrew ; Rostgaard, Carsten ; Schiøtz, Jakob ; Schütt, Ole ; Strange, Mikkel ; Thygesen, Kristian Sommer ; Vegge, Tejs ; Vilhelmsen, Lasse ; Walter, Michael ; Zeng, Zhenhua ; Jacobsen, Karsten Wedel
in: Journal of Physics: Condensed Matter, vol: 29

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1088/1361-648X/aa680e

  PDF

The role of CO* as a spectator in CO2 electro-reduction on RuO2

Bhowmik, Arghya ; Hansen, Heine Anton ; Vegge, Tejs
in: The Journal of Physical Chemistry Part C, vol: 121, issue: 34, pages: 18333-18343

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1021/acs.jpcc.7b04242

  PDF

Towards identifying the active sites on RuO2(110) in catalyzing oxygen evolution  

Rao, Reshma R. ; Kolb, Manuel J. ; Halck, Niels Bendtsen ; Pedersen, Anders Filsøe ; Mehta, Apurva ; You, Hoydoo ; Stoerzinger, Kelsey A. ; Feng, Zhenxing ; Hansen, Heine Anton ; Zhou, Hua ; Giordano, Livia ; Rossmeisl, Jan ; Vegge, Tejs ; Chorkendorff, Ib ; Stephens, Ifan ; Shao-Horn, Yang
in: Energy & Environmental Science, vol: 10, issue: 12, pages: 2626-2637

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1039/c7ee02307c

2016
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A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO3 Battery Electrodes

Loftager, Simon ; García Lastra, Juan Maria ; Vegge, Tejs
in: Journal of Physical Chemistry C, vol: 120, issue: 33, pages: 18355-18364

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1021/acs.jpcc.6b03456

  PDF

All-solid-state lithium-sulfur battery based on a nanoconfined LiBH4 electrolyte

Das, Supti ; Ngene, Peter ; Norby, Poul ; Vegge, Tejs ; De Jongh, Petra E. ; Blanchard, Didier
in: Journal of the Electrochemical Society, vol: 163, issue: 9, pages: A2029-A2034

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1149/2.0771609jes

  PDF

An Electrochemical Impedance Spectroscopy Study on the Effects of the Surface- and Solution-Based Mechanisms in Li-O2Cells

Knudsen, Kristian Bastholm ; Vegge, Tejs ; McCloskey, Bryan D. ; Hjelm, Johan
in: Journal of the Electrochemical Society, vol: 163, issue: 9, pages: A2065-A2071

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1149/2.1111609jes

 

An Electrochemical Impedance Study of the Capacity Limitations in Na–O2 Cells

Knudsen, Kristian Bastholm ; Nichols, Jessica E. ; Vegge, Tejs ; Luntz, Alan C. ; McCloskey, Bryan D. ; Hjelm, Johan
in: The Journal of Physical Chemistry Part C, vol: 120, issue: 20, pages: 10799–10805

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1021/acs.jpcc.6b02788

  PDF

Decoupling Strain and Ligand Effects in Ternary Nanoparticles for Improved ORR Electrocatalysis

C. Jennings, Paul ; Lysgaard, Steen ; Hansen, Heine Anton ; Vegge, Tejs
in: Physical Chemistry Chemical Physics, vol: 18, pages: 24737-24745

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1039/C6CP04194A

 

Descriptors and Thermodynamic Limitations of Electrocatalytic Carbon Dioxide Reduction on Rutile Oxide Surfaces

Bhowmik, Arghya ; Vegge, Tejs ; Hansen, Heine Anton
in: ChemSusChem, vol: 9, issue: 22, pages: 3230–3243

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1002/cssc.201600845

 

Electroreduction of N2 to ammonia at ambient conditions on mononitrides of Zr, Nb, Cr, and V – A DFT guide for experiments

Abghoui, Younes ; Garden, Anna L. ; Howalt, Jakob Geelmuyden ; Vegge, Tejs ; Skúlason, Egill
in: A C S Catalysis, vol: 6, pages: 635–646

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1021/acscatal.5b01918

  PDF

Functional Independent Scaling Relation for ORR/OER Catalysts

Christensen, Rune ; Hansen, Heine Anton ; Dickens, Colin F. ; Nørskov, Jens K. ; Vegge, Tejs
in: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, vol: 120, issue: 43, pages: 24910-24916

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1021/acs.jpcc.6b09141

 

Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method

Melander, Marko ; Jónsson, Elvar Örn ; Mortensen, Jens Jørgen ; Vegge, Tejs ; García Lastra, Juan Maria
in: Journal of Chemical Theory and Computation, vol: 12, issue: 11, pages: 5367-5378

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1021/acs.jctc.6b00815

  PDF

Modeling of transport phenomena in battery cathode materials

García Lastra, Juan Maria ; Mekonnen, Yedilfana Setarge ; Loftager, Simon ; Melander, Marko ; Mathiesen, Nikolai Rask ; Christensen, Rune ; Vegge, Tejs
Presented at:
67th Annual Meeting of the International Society of Electrochemistry

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2016

  PDF

Molecular dynamics simulations of ternary PtxPdyAuz fuel cell nanocatalyst growth

Brault, P. ; Coutanceau, C. ; C. Jennings, Paul ; Vegge, Tejs ; Berndt, J. ; Caillard, A. ; Baranton, S. ; Lankiang, S.
in: International Journal of Hydrogen Energy, vol: 41, issue: 47, pages: 22589–22597

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1016/j.ijhydene.2016.08.035

 

Nanostructured materials for solid-state hydrogen storage: A review of the achievement of COST Action MP1103

Callini, Elsa ; Aguey-Zinsou, Kondo-Francois ; Ahuja, Rajeev ; Ares, José Ramon Ares ; Bals, Sara ; Biliskov, Nikola ; Chakraborty, Sudip ; Charalambopoulou, Georgia ; Chaudhary, Anna-Lisa ; Cuevas, Fermin ; Dam, Bernard ; Jongh, Petra E. de ; Dornheim, Martin ; Filinchuk, Yaroslav ; Novakovic, Jasmina Grbovic ; Hirscher, Michael ; Jensen, Torben R. ; Jensen, Peter Bjerre ; Novakovic, Nikola ; Lai, Qiwen ; Leardini, Fabrice ; Gattia, Daniele Mirabile ; Pasquini, Luca ; Steriotis, Theodore ; Turner, Stuart ; Vegge, Tejs ; Züttel, Andreas ; Montone, Amelia
in: International Journal of Hydrogen Energy, vol: 41, issue: 32, pages: 14404-14428

Type: Review (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1016/j.ijhydene.2016.04.025

 

Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid

Yoo, J.S. ; Christensen, Rune ; Vegge, Tejs ; Nørskov, Jens Kehlet ; Studt, F.
in: ChemSusChem (Print), vol: 9, pages: 358 – 363

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1002/cssc.201501197

2015
 

Accelerated DFT-Based Design of Materials for Ammonia Storage

Jensen, Peter Bjerre ; Bialy, Agata ; Blanchard, Didier ; Lysgaard, Steen ; Reumert, Alexander K. ; Quaade, Ulrich J. ; Vegge, Tejs
in: Chemistry of Materials, vol: 27, issue: 13, pages: 4552–4561

Type: Journal article (Peer reviewed)

Status: E-pub ahead of print     |    Year: 2015     |    DOI: https://doi.org/10.1021/acs.chemmater.5b00446

  PDF

A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO2 reduction

Lysgaard, Steen ; Mýrdal, Jón Steinar Garðarsson ; Hansen, Heine Anton ; Vegge, Tejs
in: Physical Chemistry Chemical Physics, vol: 17, pages: 28270-28276

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1039/c5cp00298b

 

An Electrochemical Impedance Spectroscopy Investigation of the Overpotentials in Li−O2 Batteries

Højberg, Jonathan ; McCloskey, Bryan D. ; Hjelm, Johan ; Vegge, Tejs ; Johansen, Keld ; Norby, Poul ; Luntz, Alan C.
in: A C S Applied Materials and Interfaces, vol: 7, issue: 7, pages: 4039−4047

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1021/am5083254

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Charge Localization in the Lithium Iron Phosphate Li3Fe2(PO4)3at High Voltages in Lithium-Ion Batteries

Younesi, Reza ; Christiansen, Ane Sælland ; Loftager, Simon ; García Lastra, Juan Maria ; Vegge, Tejs ; Norby, Poul ; Holtappels, Peter
in: ChemSusChem (Print), vol: 8, issue: 19, pages: 3213-3216

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1002/cssc.201500752

 

Effect of Sb Segregation on Conductance and Catalytic Activity at Pt/Sb-Doped SnO2 Interface: A Synergetic Computational and Experimental Study

Hu, Qiang ; Colmenares Rausseo, Luis César ; Martinez, Umberto ; Dahl, Paul Inge ; García Lastra, Juan Maria ; Vullum, Per Erik ; Svenum, Ingeborg-Helene ; Vegge, Tejs
in: A C S Applied Materials and Interfaces, vol: 7, issue: 50, pages: 27782–27795

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1021/acsami.5b08966

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First principles investigation of the activity of thin film Pt, Pd and Au surface alloys for oxygen reduction

Tripkovic, Vladimir ; Hansen, Heine Anton ; Rossmeisl, Jan ; Vegge, Tejs
in: Physical Chemistry Chemical Physics, vol: 17, pages: 11647-11657

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1039/C5CP00071H

 

Identifying Activity Descriptors for CO2 Electro-Reduction to Methanol on Rutile (110) Surfaces

Bhowmik, Arghya ; Hansen, Heine Anton ; Vegge, Tejs
in: Electrochemical Society. Meeting Abstracts (Online), vol: MA2015-01, issue: 32

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2015

  PDF

Identifying systematic DFT errors in catalytic reactions

Christensen, Rune ; Hansen, Heine Anton ; Vegge, Tejs
in: Catalysis Science & Technology, vol: 5, issue: 11, pages: 4946-4949

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1039/c5cy01332a

 

Impedance-Based Battery Management for Metal-O2 Systems

Christensen, Andreas Elkjær ; Højberg, Jonathan ; Norby, Poul ; Vegge, Tejs
in: Journal of The Electrochemical Society, vol: 162, issue: 10, pages: A2075-A2079

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1149/2.0481510jes

 

Improved Accuracy of Density Functional Theory Calculations for CO2 Reduction and Metal-Air Batteries

Christensen, Rune ; Hansen, Heine Anton ; Vegge, Tejs
in: Electrochemical Society. Meeting Abstracts (Online), vol: MA2015-01, issue: 31

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2015

 

Instability of Ionic Liquid-Based Electrolytes in Li−O2 Batteries

Das, Supti ; Højberg, Jonathan ; Knudsen, Kristian Bastholm ; Younesi, Reza ; Johansson, Patrik ; Norby, Poul ; Vegge, Tejs
in: The Journal of Physical Chemistry Part C, vol: 119, issue: 32, pages: 18084–18090

Type: Journal article (Peer reviewed)

Status: E-pub ahead of print     |    Year: 2015     |    DOI: https://doi.org/10.1021/acs.jpcc.5b04950

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Lithium salts for advanced lithium batteries: Li–metal, Li–O2, and Li–S

Younesi, Reza ; Veith, Gabriel M. ; Johansson, Patrik ; Edström, Kristina ; Vegge, Tejs
in: Energy & Environmental Science, issue: 8, pages: 1905-1922

Type: Journal article (Peer reviewed)

Status: E-pub ahead of print     |    Year: 2015     |    DOI: https://doi.org/10.1039/C5EE01215E

 

Nanoconfined LiBH4 as a Fast Lithium Ion Conductor

Blanchard, Didier ; Nale, Angeloclaudio ; Sveinbjörnsson, Dadi Þorsteinn ; Eggenhuisen, Tamara M. ; Verkuijlen, Margriet H. W. ; Suwarno, Dr. ; Vegge, Tejs ; Kentgens, Arno P. M. ; Jongh, Petra E. de
in: Advanced Functional Materials, vol: 25, issue: 2, pages: 184–192

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1002/adfm.201402538

 

Reactions and SEI Formation during Charging of Li-O2 Cells

Højberg, Jonathan ; Knudsen, Kristian Bastholm ; Hjelm, Johan ; Vegge, Tejs
in: E C S Electrochemistry Letters, vol: 4, issue: 7, pages: A63-A66

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1149/2.0051507eel

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Redox Probing Study of the Potential Dependence of Charge Transport Through Li2O2

Knudsen, Kristian Bastholm ; Luntz, Alan C. ; Jensen, Søren Højgaard ; Vegge, Tejs ; Hjelm, Johan
in: The Journal of Physical Chemistry Part C, vol: 119, issue: 51, pages: 28292–28299

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1021/acs.jpcc.5b08757

 

Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations

Christensen, Rune ; Hummelshøj, Jens S. ; Hansen, Heine Anton ; Vegge, Tejs
in: The Journal of Physical Chemistry Part C, vol: 119, pages: 17596−17601

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1021/acs.jpcc.5b05968

 

Reduction of a Ni/Spinel Catalyst for Methane Reforming

Kehres, Jan ; Andreasen, Jens Wenzel ; Fløystad, Jostein Bø ; Liu, Haihua ; Molenbroek, Alfons ; Jakobsen, Jon Geest ; Chorkendorff, Ib ; Nielsen, Jane Hvolbæk ; Høydalsvik, Kristin ; Breiby, Dag Werner ; Vegge, Tejs
in: The Journal of Physical Chemistry Part C, vol: 119, issue: 3, pages: 1424–1432

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1021/jp510159m

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Role of Li2O2@Li2CO3 Interfaces on Charge Transport in Nonaqueous Li−Air Batteries

Mekonnen, Yedilfana Setarge ; García Lastra, Juan Maria ; Hummelshøj, Jens S. ; Jin, Chengjun ; Vegge, Tejs
in: The Journal of Physical Chemistry Part C, vol: 119, issue: 32, pages: 18066–18073

Type: Journal article (Peer reviewed)

Status: E-pub ahead of print     |    Year: 2015     |    DOI: https://doi.org/10.1021/acs.jpcc.5b04432

 

Solid solution barium–strontium chlorides with tunable ammonia desorption properties and superior storage capacity

Bialy, Agata ; Jensen, Peter Bjerre ; Blanchard, Didier ; Vegge, Tejs ; Quaade, Ulrich J.
in: Journal of Solid State Chemistry, vol: 221, pages: 32–36

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1016/j.jssc.2014.09.014

2014
 

A New Look at the Stability of Dimethyl Sulfoxide and Acetonitrile in Li-O2 Batteries

Younesi, Reza ; Norby, Poul ; Vegge, Tejs
in: E C S Electrochemistry Letters, vol: 3, pages: A15-A18
Presented at:
224th Electrochemical Society Meeting

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1149/2.001403eel

 

Computational Search for Improved Ammonia Storage Materials

Jensen, Peter Bjerre ; Lysgaard, Steen ; Vegge, Tejs ; Quaade, Ulrich
Presented at:
CIMTEC 2014

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2014

  PDF

Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms

Jensen, Peter Bjerre ; Lysgaard, Steen ; Quaade, Ulrich J. ; Vegge, Tejs
in: Physical Chemistry Chemical Physics, vol: 16, pages: 19732-19740

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1039/C4CP03133D

  PDF

Designing New Materials for Ammonia Storage Using Density Functional Theory and Genetic Algorithms

Jensen, Peter Bjerre ; Lysgaard, Steen ; Quaade, Ulrich J. ; Vegge, Tejs
Presented at:
International Discussion on Hydrogen Energy and Applications

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2014

 

Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts

Lysgaard, Steen ; Landis, David Dominic ; Bligaard, Thomas ; Vegge, Tejs
in: Topics in Catalysis, vol: 57, issue: 1-4, pages: 33-39

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1007/s11244-013-0160-9

  PDF

Impedance perspectives on Li-air battery overpotentials

Højberg, Jonathan ; McCloskey, Bryan D. ; Luntz, Alan C. ; Hjelm, Johan ; Johansen, Keld ; Norby, Poul ; Vegge, Tejs
Presented at:
Nordisk Batterikonferens 2013 (NORDBATT)

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2014

  PDF

Ionic conductivity and the formation of cubic CaH2 in the LiBH4-Ca(BH4)2 composite

Sveinbjörnsson, Dadi Þorsteinn ; Blanchard, Didier ; Mýrdal, Jón Steinar Garðarsson ; Younesi, Reza ; Viskinde, Rasmus ; Riktor, Marit Dalseth ; Norby, Poul ; Vegge, Tejs
in: Journal of Solid State Chemistry, vol: 211, pages: 81-89

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1016/j.jssc.2013.12.006

 

Nickel oxide crystalline nano flakes: synthesis, characterization and their use as anode in lithium-ion batteries

Ahmadi, Majid ; Younesi, Reza ; Vegge, Tejs ; Guinel, Maxime J.-F
in: Materials Research Express, vol: 1, issue: 2

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1088/2053-1591/1/2/025501

  PDF

Selective poisoning of Li-air batteries for increased discharge capacity

Mýrdal, Jón Steinar Garðarsson ; Vegge, Tejs
in: R S C Advances, vol: 4, issue: 30, pages: 15671-15674

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1039/c3ra47390b

 

Temperature- and Pressure-Induced Changes in the Crystal Structure of Sr(NH3)8Cl2

Johnsen, Rune ; Jensen, Peter Bjerre ; Norby, Poul ; Vegge, Tejs
in: The Journal of Physical Chemistry Part C, vol: 118, issue: 42, pages: 24349–24356

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1021/jp508076c

 

The LiBH4-LiI Solid Solution as an Electrolyte in an All-Solid-State Battery

Sveinbjörnsson, Dadi Þorsteinn ; Christiansen, Ane Sælland ; Viskinde, Rasmus ; Norby, Poul ; Vegge, Tejs
in: Journal of the Electrochemical Society, vol: 161, issue: 9, pages: A1432-A1439

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1149/2.1061409jes

  PDF

The role of oxygen and water on molybdenum nanoclusters for electro catalytic ammonia production

Howalt, Jakob Geelmuyden ; Vegge, Tejs
in: Beilstein Journal of Nanotechnology, vol: 5, issue: 1, pages: 111-120

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.3762/bjnano.5.11

2013
  PDF

Analysis of the decomposition gases from α and β-Cd(BH4)2 synthesized by temperature controlled mechanical milling

Blanchard, Didier ; Zatti, Matteo ; Vegge, Tejs
in: Journal of Alloys and Compounds, vol: 547, pages: 76-80

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1016/j.jallcom.2012.08.096

 

Chemical stability of DMSO and ACN solvents in contact with Li2O2

Younesi, Reza ; Norby, Poul ; Vegge, Tejs
in: Electrochemical Society. Meeting Abstracts (Online), vol: MA2013-02, issue: 9
Presented at:
224th Electrochemical Society Meeting

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2013

 

Combined DFT and Dems Study On the Role of CO2 Poisoning On the Electronic Conduction and Overpotentials in Li-Air Batteries

Vegge, Tejs ; García Lastra, Juan Maria ; Højberg, Jonathan ; Younesi, Reza ; Mekonnen, Yedilfana Setarge ; Mýrdal, Jón Steinar Garðarsson ; Knudsen, Kristian Bastholm ; Norby, Poul
in: Electrochemical Society. Meeting Abstracts (Online), issue: 9, pages: 412-412
Presented at:
224th Electrochemical Society Meeting

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2013

 

Computational design of catalysts, electrolytes and materials for energy storage

Vegge, Tejs ; Howalt, Jakob Geelmuyden ; Lysgaard, Steen ; Mýrdal, Jón Steinar Garðarsson ; Bork, N. ; Hummelshøj, Jens Strabo
part of: New and Future Developments in Catalysis: Batteries, Hydrogen Storage and Fuel Cells, pages: 499-521, 2013, Elsevier

Type: Book chapter (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1016/B978-0-444-53880-2.00023-5

 

Computational screening of mixed metal halide ammines

Jensen, Peter Bjerre ; Lysgaard, Steen ; Quaade, Ulrich ; Vegge, Tejs
Presented at:
E-MRS 2013 Fall Meeting. Symposium C

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2013

  PDF

Computational screening of mixed metal halide ammines

Jensen, Peter Bjerre ; Lysgaard, Steen ; Quaade, Ulrich ; Vegge, Tejs
in: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol: 245
Presented at:
245th ACS National Meeting & Exposition

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2013

  PDF

DFT based study of transition metal nano-clusters for electrochemical NH3 production

Howalt, Jakob Geelmuyden ; Bligaard, Thomas ; Rossmeisl, Jan ; Vegge, Tejs
in: Physical Chemistry Chemical Physics, vol: 15, pages: 7785-7795

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1039/C3CP44641G

 

DFT Study On Effects of CO2 Contamination in Non-Aqueous Li-Air Batteries

Mekonnen, Yedilfana Setarge ; Mýrdal, Jón Steinar Garðarsson ; Vegge, Tejs
in: Electrochemical Society. Meeting Abstracts (Online), vol: MA2013-02, issue: 8, pages: 20591-20591
Presented at:
224th Electrochemical Society Meeting

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2013

 

DFT+U study of polaronic conduction in Li2O2 and Li2CO3

García Lastra, Juan Maria ; Myrdal, J.S.G. ; Christensen, Rune ; Thygesen, K.S. ; Vegge, T.
in: The Journal of Physical Chemistry Part C, vol: 117, issue: 11, pages: 5568-5577

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1021/jp3107809

 

Effect of Heat Treatment on the Lithium Ion Conduction of the LiBH4–LiI Solid Solution

Sveinbjörnsson, Dadi Þorsteinn ; Mýrdal, Jón Steinar Garðarsson ; Blanchard, Didier ; Bentzen, Janet Jonna ; Hirata , Takumi ; Mogensen, Mogens Bjerg ; Norby, Poul ; Orimo, Shin-Ichi ; Vegge, Tejs
in: The Journal of Physical Chemistry Part C, vol: 117, issue: 7, pages: 3249–3257

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1021/jp310050g