CAJ | 학술논문

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.
채용제일성원리방법대H2재WO3표면적해리흡부반응진행료연구.수선통과청길표면모형적계산,증명료c(2×2)중구표면시최은정적WO3(001)표면구형；진이연구료4충가능적H2해리흡부모형,결과표명최가능적흡부반응위량개경원자흡부재표면O1c원자상,경원자피양화재표면형성수,동시반수착산생일개표면양공위.태밀도결과표명경적흡부도치체계능대하이,도대부분전충전자,종이천명료실험중WO3흡부H2후전도솔상승적미관궤리.
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 revealed that H2 dissociative adsorption led to partial filling of the conduction band,which accounted for the increase of WO3 electrical conductivity upon H2 exposure.