H2在WO3表面解离吸附反应的第一性原理研究OA北大核心CSCDCSTPCD
First-Principles Study of H2 Dissociative Adsorption Reactions on WO3 Surfaces
采用第一性原理方法对H2在WO3表面的解离吸附反应进行了研究.首先通过清洁表面模型的计算,证明了c(2×2)重构表面是最稳定的WO3(001)表面构型；进而研究了4种可能的H2解离吸附模型,结果表明最可能的吸附反应为两个氢原子吸附在表面O1c原子上,氢原子被氧化在表面形成水,同时伴随着产生一个表面氧空位.态密度结果表明氢的吸附导致体系能带下移,导带部分填充电子,从而阐明了实验中WO3吸附H2后电导率上升的微观机理.
The reaction mechanism of H2 dissociative adsorption on WO3 surfaces was studied by a first-principles method.Calculations for the clean surface indicated that the c(2 × 2) reconstruction was the most stable surface geometry.Four H2 dissociative adsorption models were investigated.The optimal configuration was for two H atoms adsorbed at the terminal O1c site,followed by water formation and an oxygen vacancy on the surface.The density of states (DOS) results…查看全部>>
田相桂;张跃;杨泰生
北京航空航天大学材料科学与工程学院,北京100191北京航空航天大学材料科学与工程学院,北京100191北京航空航天大学材料科学与工程学院,北京100191
化学化工
三氧化钨第一性原理计算气体传感器氢气吸附
WO3First-principles calculationGas sensorHydrogen adsorption
《物理化学学报》 2012 (5)
1063-1069,7
The project was supported by the Cheung Kong Scholars of China and Innovative Research Team Program in University from Ministry of Education,China (IRT0805).教育部长江学者和创新团队发展计划(IRT0805)资助项目
评论