原子与分子物理学报2024，Vol.41Issue(6)：39-45,7.DOI:10.19855/j.1000-0364.2024.061007
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
摘要
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分类
数理科学引用本文复制引用
曹宇,吴海龙,邱辰,张立志,王泽瑞,钟山,周晓龙..ITO负载单原子钇吸附NO和CO的第一性原理研究[J].原子与分子物理学报,2024,41(6):39-45,7.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) （2020KY17011/2021KY0678）
梧州学院校级科研项目(2020C003/2022B007) （2020C003/2022B007）
梧州学院校级博士基金项目(2021A002) （2021A002）
