中山大学学报（自然科学版）Issue(4)：87-92,6.DOI:10.13471/j.cnki.acta.snus.2015.04.017
CO、N2 O 和 NH3在（Cu，N）／TiO2（001）表面吸附的第一性原理研究
DFT Investigation of the Adsorption of CO, N2 O and NH3 Gases On (Cu,N)/TiO2 (001)
摘要
Abstract
The adsorption energies ΔEads of CO,NO2 and NH3 gases on the anatase TiO2 (001 )sur-face,which co-doped by Cu and N atoms,were obtained while the strongest adsorption energies and opti-mized structures were given out by the density functional method.Through analysis of the PDOS,the ad-sorption mechanisms were given out.All the adsorptions of the studied gases on the anatase (Cu,N) /TiO2 (001)surfaces were compared with the former experiments and other calculations.关键词
锐钛矿TiO2(001)/吸附能/第一性原理/(Cu, N)共掺杂Key words
antanse TiO2 (001)/adsorption energy/first-principle calculation/Cu /N co-doped分类
化学引用本文复制引用
王霞,杨晓红,李修刚,薛希仕..CO、N2 O 和 NH3在（Cu，N）／TiO2（001）表面吸附的第一性原理研究[J].中山大学学报（自然科学版）,2015,(4):87-92,6.基金项目
贵州省自然科学基金资助项目（黔教合 KY 字［2013］182号，黔科合 J 字 LKT ［2012］17号）；国家自然科学基金资助项目 （）
