14CSER014 - Probing the electrochemical reaction dynamics in solar water splitting cells
| Project number | 14CSER014 |
| Project title | Probing the electrochemical reaction dynamics in solar water splitting cells |
| Applicant(s) | Dr.ir. B. Ensing |
| Abstract | One of the most promising approaches for solving the world energy crisis is the use of solar energy to produce hydrogen via photoelectrochemical water splitting. Several recent scientific breakthroughs are bringing the holy grail of creating an efficient semiconductor photoelectrode for water splitting within reach. The time is now to investigate with molecular modeling and gain fundamental understanding of the underlying electrochemical processes in these new materials. We propose to employ our novel framework of first principles molecules dynamics simulations combined with advanced sampling methods that allows us to simulate for the first time the kinetics of the electron transfer and redox chemistry processes that take place in photoelectrochemical cells. Our strategy combines the harvesting of reactive trajectories with computing free energy landscapes using recent in-house developed techniques. Our aims include unraveling the origins of limiting hole diffusion lengths and oxygen evolution kinetics in solar water splitting cells. |
| Project budget | k€ 296 (includes 1 PhD student and material budget) |
| Duration | 2015 - 2018 |