ITO负载单原子钇吸附NO和CO的第一性原理研究
Single-atom Y supported on ITO surface for NO and CO gases adsorption:a first-principles study
曹宇 1吴海龙 2邱辰 2张立志 2王泽瑞 2钟山 1周晓龙3
作者信息
- 1. 梧州学院机械与资源工程学院,梧州 543002;梧州风光能源装备工程技术研究中心,梧州 543002
- 2. 梧州学院机械与资源工程学院,梧州 543002
- 3. 昆明理工大学材料科学与工程学院,昆明 650093
- 折叠
摘要
基于密度泛函理论,对氧化铟锡(Indium Tin Oxide,ITO)表面负载单原子Y模型的表面性能进行了第一性原理计算.根据表面能计算结果可知,单原子Y最稳定负载位置为空位(H),即确定了 ITO负载单原子钇(Single-atom Y supported on ITO,Y/ITO)稳定模型.对ITO和Y/ITO表面吸附气体分子(NO和CO)模型的吸附性能进行了第一性原理计算.根据对比ITO和Y/ITO表面的吸附能和态密度计算结果可知,单原子钇负载提高了 ITO表面的稳定性和吸附性能.根据对比Y/ITO表面吸附NO和CO气体分子的吸附能和态密度计算结果可知,NO和CO气体分子吸附均为自发行为,过程放热.且NO气体分子更容易吸附在Y/ITO表面,即Y/ITO对NO气体分子更敏感.
Abstract
Based on the density functional theory(DFT),the surface properties of a single-atom Y adsorption on ITO(Indium Tin Oxide,ITO)surface were studied by first-principles calculations.According to the calcu-lated results of total energy about the system,the stability adsorption site of single-atom Y(Single-atom Y supported on ITO,Y/ITO)is hole site.So,the model structure was designed based on the total energy.The ad-sorption properties of NO and CO gas molecules on ITO and Y/ITO surfaces were studied by first-principles cal-culations.The calculated results of adsorption energy and density of states for NO and CO gas molecules on ITO and Y/ITO surfaces suggests that the single-atom Y can improve the stability and adsorption property of ITO surface,and the adsorption behavior for NO and CO gas molecules on Y/ITO surfaces is a spontaneous exot her-mic process.Also,the NO gas molecule is easy to be absorbed to Y/ITO surface.Therefore,the Y/ITO surface shows certain selectivity for NO.
关键词
NO/CO/单原子钇/吸附/第一性原理/ITOKey words
NO/CO/Single-atom Y/Adsorption/First-principles/ITO引用本文复制引用
基金项目
广西高校中青年教师科研基础能力提升项目(2020KY17011/2021KY0678)
梧州学院校级科研项目(2020C003/2022B007)
梧州学院校级博士基金项目(2021A002)
出版年
2024
国家科技期刊平台
NSTL
维普
万方数据