CO分子在光学气敏材料表面的吸附研究  

A Study of the Adsorption of CO Molecules on Optical Gas Sensor Material Surface

作　　者：岳远霞[1,2] 杨英 YUE Yuanxia;YANG Ying(College of Physics and Electronics Engineering,Chongqing Normal University,Chongqing 401331,China;Key Laboratory on Optoelectronic Functional Materials of Chongqing,Chongqing 401331,China)

机构地区：[1]重庆师范大学物理与电子工程学院,重庆401331 [2]重庆市光电功能材料重点实验室,重庆401331

出　　处：《西华师范大学学报（自然科学版）》2018年第1期58-61,共4页Journal of China West Normal University(Natural Sciences)

基　　金：国家自然科学基金项目(61274128);重庆市自然科学基金项目(2014jcyj A50015)

摘　　要：采用密度泛函理论(DFT)体系下广义梯度近似(GGA)第一性原理平面波超软赝势方法,对CO气体分子分别吸附在TiO_2(101)、SnO_2(110)和Mg O(001)含氧空位表面上的几何结构、吸附能和光学性质等进行分析。研究发现:含有氧空位缺陷的Mg O(001)、SnO_2(110)和TiO_2(101)均能稳定地吸附CO分子,吸附后造成了材料光学性质的变化,可作为光学气敏传感材料。综合考虑三种表面吸附后的几何结构、吸附能和吸附后的光学性质,SnO_2(110)是较理想的吸附表面。In the paper,the first-principles plane-wave ultra-soft pseudopotential method based on Density Functional Theory(DFT)is employed to calculate and analyze the geometric structure,adsorption ability and optical properties of CO molecules adsorbed on the surface of TiO2(101),SnO2(110)and MgO(001).The results indicate that MgO(001),SnO2(110)and TiO2(101)with oxygen vacancies could adsorb the CO molecule easily and the adsorption further leads to the change of optical properties.Hence,these materials can be used as optical gas sensor material.In consideration of geometric structure,adsorption ability and optical properties,SnO2(110)is believed to be the best adsorption surface.

关 键 词：锐钛矿TIO2 金红石SnO2 CO分子 密度泛函理论 表面吸附 

分 类 号：O469[理学—凝聚态物理] O482.3[理学—电子物理学]