【摘要】 根据密度泛函理论,采用广义密度近似和总体能量平面波赝势方法,计算了SnO2氧化(110)面、还原(110)面的结构及电子特性,研究了O2以不同方式在还原(110)表面的吸附.计算结果发现,氧化(110)面和还原(110)电子态密度同体材料有较大不同,SnO2(110)的电导行为主要受氧空缺在禁带中引入的表面电子态的控制.氧气在还原(110)面4配位的Sn离子上发生的三种吸附均为自发吸附,其中O2平行于表面和4配位Sn轴的侧位吸附方式最为稳定,且这种吸附方式对SnO2表面电导率改变的贡献最大.更多还原

【Abstract】 Based on density functional theory in the generalized gradient approximation and the total energy plane wave Pseudopotential,the structure and electronic properties of oxidized and reduced SnO2(110)surface are calculated and the adsorption properties of O2 on reduced surface are investigated.The results indicate that the density of electronic states of both surfaces are very different and the conductivity behavior of the SnO2(110) surface is controlled by a distribution of surface electronic states in the band gap induced by oxygen vacancies.Three adsorption modes of O2 on four coordinates Sn anodic in reduced(110)surface are exothermic process.The most stable adsorption mode is associated to the O2 parallel to the surface and to the column of Sn,and this mode plays a dominant role in the change of surface conductivity.更多还原