催化作用
析氧
化学物理
密度泛函理论
晶界
位错
过渡金属
化学
氧气
材料科学
结晶学
计算化学
物理化学
电极
微观结构
有机化学
生物化学
电化学
作者
Jingjing Wu,Huining Zhao,Xiaohong Tang
标识
DOI:10.1021/acs.jpcc.2c06873
摘要
RuO2 is one of the most active catalysts for the acidic oxygen evolution reaction (OER). As a first step in understanding the mechanism for V-shaped RuO2 nanotwin facilitation of the OER reaction, the relaxed atomic configuration and detailed partial density of states are determined using density-functional theory and are shown to dictate an upward shift of d- and p-band centers. The RuO2 101-nanotwin grain boundary (101-TGB), as the first ∑101 V-shaped structure constructed, reduces the distance between kinked Ru and its surrounding O atoms, which enhances p–d hybridization. The special structure properly regulates the value of ΔG*O–ΔG*OH and charge-transfer energy. In addition, with the introduction of transition-metal and oxygen vacancies, the degree of nanotwin dislocation increases, exhibiting positive effects on the improvement of surface catalytic activity. Regulating the synergistic effect of nanotwins and transition metals can thus be crucial in assisting the exploration of new, multiple, and excellent RuO2-based nanocatalyst materials.
科研通智能强力驱动
Strongly Powered by AbleSci AI