Data Related to the Catalytic Capabilities of Transition Metal Oxides for Energy Applications.

Complex periodic systems can be studied using density functional theory (DFT). Problems in materials processing and design can be greatly helped by this. This part uses structural data from Materials Project and DFT methods in BIOVIA Materials Studio to provide light on the underlying physics and chemistry of new transition metal oxide electrocatalysts. Here, the basic chemistry and physics of new transition metal oxide electrocatalysts are explored using density-functional theory (DFT) methods in BIOVIA Materials Studio, in conjunction with structural data from Materials Project. In order to optimize the geometry and conduct electronic structural analysis on the CoWO4, Co3WO8, and TiWO4 structures, the CASTEP and Dmol3 modules were utilized. Using the Adsorption Locator module, H2 and O2 adsorption on the surfaces of CoWO4, Co3WO8, and TiWO4 was investigated.