福州大学学报（自然科学版）2018，Vol.46Issue(2)：247-253,7.DOI:10.7631/issn.1000-2243.17084
H2O在金红石型IrO2(110)和RuO2(110)表面吸附的DFT分析
DFT analysis of H2O adsorption on rutile IrO2(110) and RuO2(110) surface
摘要
Abstract
The characteristics of H2O adsorbed on rutile IrO2 (110) and RuO2 (110) surfaces were investigated by using vienna ab-initio simulation package (VASP) and generalizing gradient approximation(GGA) within the density functional theory(DFT) calculation.The results show that there are two manners for H2O adsorption at unsaturated coordination site of Mecus(Me stands for Ir or Ru,as follows) on (110) surface,one is H2O perpendicular to(110) with H upwards Mecus-up and the other is H2O paralleling to (110) surface Mecus-par,respectively.The adsorption H2O of Mecus-par is stronger than that of Mecus-up.And by Mecus-par adsorption,H2O has a tendency to decomposition,while Mecus-up is a physical adsorption.The H2O adsorption by IrO2(110) is stronger than that by RuO2(110).On electronic structure analysis,before and after H2O adsorption,a small amount of electrons are provided to (110) by H2O and the conductivity of (110) surface is promoted.关键词
第一性原理计算/IrO2/RuO2/(110)表面/H2O吸附Key words
first-principles calculation/IrO2/RuO2/(110) surface/H2O adsorption分类
矿业与冶金引用本文复制引用
周建锋,李国荣,王欣,唐电..H2O在金红石型IrO2(110)和RuO2(110)表面吸附的DFT分析[J].福州大学学报（自然科学版）,2018,46(2):247-253,7.基金项目
国家自然科学基金资助项目(11374053,11104031) （11374053,11104031）
福建省教育厅高校专项基金资助项目(JK2017005) （JK2017005）
