Screening of databases is the basis for developing new energy materials

Two researchers from The Villum Center for the Science of Sustainable Fuels and Chemicals at DTU Physics were recently asked to write a perspective for the journal Science. Researchers do not receive such requests or such recognition every day. This was the result of their work on the calculation of atomic structures and the structure of materials.

“The findings of innumerable laboratory experiments have been published and compiled in databases in recent decades, and thousands of computer-based calculations have been run using this data. The available knowledge is vast, and our perspective suggests that, despite the great challenges presented by the large volumes of data—which are not directly comparable and compatible—some very promising opportunities do also present themselves,” explains Professor Karsten W. Jacobsen.

Exciting developments in computer-generated data open up new opportunities
In their research, Karsten W. Jacobsen and Professor Kristian S. Thygesen found that an interesting development is taking place.

“At DTU Physics, we have created our own databases with computer-based calculations, and we participate in the big international NoMaD database. Both of these activities are based on DFT, Density Functional Theory, which provides information on the properties of a material by calculating its electronic structure. The challenge has been the use of common standards, so that all researchers work in identical file formats and can therefore incorporate and build on others’ results. This is where there is currently an exciting move towards a level of conformity that is opening up new opportunities,” Karsten W Jacobsen continues.

Calculations used to develop materials for catalytic converters for the fuels of the future
The two researchers’ work at the Villum Center for the Science of Sustainable Fuels and Chemicals involves developing better materials for light absorption for use in photoelectrochemistry—and ultimately fuels. Alternatives to oil for aviation, for example, are one of the two major challenges in connection with phasing out fossil fuels on which the Center is working, and the development of better catalytic converters is also part of the solution.

“Specifically, we have now completed the screening of a number of sulphur-containing materials in relation to light absorption, and can begin to work out which computer calculations we want to run in the coming years in conjunction with the physical experiments on materials that are also carried out in the Villum Center,” Karsten W. Jacobsen concludes.

In relation to the computer-generated calculations, Karsten W. Jacobsen and Kristian P. Thygesen expect fast, but not exponential development in the future. The existing calculations may be characterized as the lowest-hanging fruit. From now on the calculations will become increasingly complex and thus also take longer to complete.