Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory
An overview of a collaborative experimental and theoretical effort toward efficient hydrogen production via photoelectrochemical splitting of water into di-hydrogen and di-oxygen is presented here. We present state-of-the-art experimental studies using hematite and TiO2 functionalized with gold nanoparticles as photoanode materials, and theoretical studies on electro and photo-catalysis of water on a range of metal oxide semiconductor materials, including recently developed implementation of self-interaction corrected energy functionals.
Keywords: Self-Interaction Correction ; Density-Functional Approximations ; Effective Core Potentials ; Initio Molecular-Dynamics ; Oxygen Evolution Reaction ; Total-Energy Calculations ; Rutile Tio2(110) Surface ; Wave Basis-Set ; Electronic-Structure ; Water Oxidation
Record created on 2012-01-05, modified on 2016-08-09