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.复杂周期性体系可借助密度泛函理论（density functional theory, DFT）开展研究，该理论可极大助力材料制备与设计领域相关问题的解决。本研究依托材料项目（Materials Project）提供的结构数据，结合BIOVIA材料工作室（BIOVIA Materials Studio）中的密度泛函理论方法，阐明新型过渡金属氧化物电催化剂的内在物理与化学机制。研究过程中，我们利用CASTEP与Dmol³模块对CoWO₄、Co₃WO₈及TiWO₄的几何结构进行优化并开展电子结构分析；同时借助吸附定位器（Adsorption Locator）模块，探究H₂与O₂在上述三种材料表面的吸附行为。