COBALT DOPED TIO2 ANATASE (100) SURFACE PHOTOELECTROCHEMICAL CELL: COMPUTATIONAL SPIN RESTRICTED ANALYSIS OF SURFACE INGRAINED VS. ABOVE SURFACE MODELS

摘要

Spin restricted computational studies of doped TiO2 can be a unique tool in order to reveal details of surface chemistry unavailable through direct measurements. In this study, both surface ingrained and above surface cobalt doped anatase with the (100) surface exposed are studied and the electronic properties compared for possible photoelectrochemical cell usage. Figure 1 shows a schematic of the two models where the bulk material in this case is titanium dioxide in the anatase polymorph with the water sitting on the (100) surface. On a much grander scale, it is our hope that this research will help steer research towards new photoelectrochemical solar cells.