Modeling electrode materials for fuel cells
Theoretical design and characterization of catalytic materials that improve the activity, stability and cost of the electrodes used in clean energy technologies.
- DFT
- DFT+U
- VASP
- WIEN2K
- DACAPO
The question running through my work is simple to state and hard to answer: what makes a material a good catalyst. The answer rarely lies in its overall composition. It lies in the electronic structure of the surface, in the vacancies that disorder it, and in how all of that changes when a foreign atom is added.
I approach it from two fronts that usually stay apart. On one side, first principles calculations that can explore a far wider range of compositions than the laboratory allows. On the other, experimental surface physics techniques that put the model’s predictions to the test.
The result is materials designed for concrete problems: more efficient electrodes for fuel cells, photocatalysts able to break down pollutants and kill bacteria, oxides that work as gas sensors. Basic science with an explicitly applied purpose.