| Abstract |
Very recently, it was discovered that Au-tipped CdS nanorods can be used for water splitting, through a photocatalytic reaction having very high efficiency (20% quantum yield), thereby holding the promise of large-scale hydrogen production using solar energy. The photons create electron-hole pairs in the semiconductor nanorod, followed by charge separation whereby electrons pile up in the Au tip. The influence of electronic charging and of the presence of dopant atoms on the catalytic activity are important yet unresolved issues. Here we propose to use novel computational methods (Van der Waals functional within plane-wave density functional theory, rather than tight-binding methods) to simulate water splitting at the Au tip. The PI is heading a small research unit that has the right expertise, computational tools, and research focus to reveal the physical mechanism underlying the photocatalysis. The results will enable a more directed experimental and industrial development of this efficient hydrogen-producing nanosystem. |
