摘要
为比较金红石型XO2(X=Ti,Mo,Sn)表面氧化性对HCl光学气敏传感特性的影响,本文采用基于密度泛函理论下的第一性原理平面波超软赝势法,研究含氧空位金红石型金属氧化物XO 2(X=Ti,Mo,Sn)的(110)表面吸附HCl气体后的氧化性能、吸附能、电荷布居分布和光学吸收谱。研究表明:含氧空位TiO 2更易吸附HCl,且吸附后体系稳定性更好。从和光学性质分析,MoO 2吸附HCl气体后对短波蓝紫光(400-500nm)具有良好的光学气敏传感效应,而TiO 2则对长波红橙光(500-760nm)具有良好的光学气敏传感效应。
In order to compare the influence of the surface oxidation of rutile XO 2(X=Ti,Mo,Sn)on the characteristics of HCl optical gas sensing,this paper adopts the first-principles plane wave super-soft pseudopotential method based on density functional theory to study the Oxidation performance,adsorption energy,charge population distribution and optical properties of oxygen vacancy rutile metal oxide XO 2(X=Ti,Mo,Sn)after adsorbing HCl gas on the(110)surface.Studies have shown that TiO 2 containing oxygen vacancies is easier to adsorb HCl,and the stability of the system after adsorption is better.From the analysis of the optical properties,MoO 2 has a good optical gas sensing effect on short-wave blue-violet light(400-500nm)after absorbing HCl gas,while TiO 2 has a good optical gas-sensing effect on long-wave red-orange light(500-760nm).Sensitive sensing effect.
作者
张礼强
Zhang Liqiang(College of Physics and Electronic Engineering,Chongqing Normal University,Chongqing 401331,China)
出处
《数码设计》
2020年第16期176-177,共2页
Peak Data Science
