文章摘要
引用本文: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
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
  
DOI:10.7631/issn.1000-2243.17084
中文关键词: 第一性原理计算  IrO2  RuO2  (110)表面  H2O吸附
英文关键词: first-principles calculation  IrO2  RuO2  (110) surface  H2O adsorption
基金项目:
作者单位
周建锋 福州大学材料科学与工程学院福建 福州 350116 
李国荣 福州大学材料研究所福建 福州 350116 
王 欣 福州大学材料科学与工程学院福建 福州 350116 
唐 电 福州大学材料科学与工程学院福建 福州 350116 福州大学材料研究所福建 福州 350116 
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中文摘要:
      采用密度泛函理论(DFT)中的广义梯度近似(GGA),利用VASP软件包对IrO2(110)和RuO2(110)表面吸附H2O的特性进行计算. 结果表明其存在两种吸附方式,即H2O在不饱和配位Mecus(Me代表Ir或Ru原子,下同)上分别以垂直 (110)面且氢原子向上的Mecus-up和平行(110)面的Mecus-par的吸附. Mecus-par较Mecus-up能更强烈吸附H2O,且经Mecus-par吸附后,H2O有分解的趋势,而Mecus-up则为物理吸附. 相比RuO2(110),IrO2(110)能更强烈地吸附H2O. 吸附前后H2O的电子结构表明,H2O向(110)提供少量电子,(110)电导增加.
英文摘要:
      Research Institute of Fuzhou University,Fuzhou,Fujian 350116,China) 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.
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