Oxidizing and Reducing nanocatalysts deposited on a semiconductor substrate are expected to exhibit higher catalytic activity upon charge transfer from the substrate to the nanocatalyst. Specically, water splitting reducing and oxidizing half-reactions facilitated by charging of surface are approached by simulated ab-initio molecular dynamics (AIMD) of charged models. We model electronic structure, electronic state dissipative dynamics, and AIMD modeling of semiconductor and metal surfaces interfacing water. Combining together the simulation of photon absorption, [1] charge transfer from a substrate to reducing and oxidizing nanocatalysts [2] and a charge-facilitated surface reactions [3] complete the pathway of subsequent elementary processes contributing to the photocatalytic water splitting.[1] Jensen, S. J.; Kilin, D. S. Int. J. Quantum Chem. 2012, in print, doi: 10.1002/qua.24290; Zhang, Y.; Kilin, D. S. Int. J. Quantum Chem. 2012, in print, doi: 10.1002/qua.24289.[2] Inerbaev, T. M.; Kilin, D.; Hoefelmeyer, J. MRS Proceedings 2012, 1390 (mrsf11), mrsf11-1390i03-03; Chen, J. C.; Schmitz, A.; Kilin, D. S. Int. J. Quantum Chem. 2012, in print, doi:10.1002/qua.24291.[3] Meng, Q. G.; May, P. S.; Berry, M. T.; Kilin, D. S. Int. J. Quantum Chem. 2012, in print,doi: 10.1002/qua.24301.

Pathways of photoexcited dynamics at functionalized TiO2 surfaces

245th National Meeting (2013)

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