Water adsorption on rutile TiO_2(110) for applications in solar hydrogen production:A systematic hybrid-exchange density functional study

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• 来源
  《Physical review》 |2012年第4期|p.045302.1-045302.15|共15页
• 作者

  M. Patel; G. Mallia; L. Liborio; N. M. Harrison;

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• 作者单位

  Thomas Young Centre, Department of Chemistry, Imperial College London, South Kensington, London, SW7 2AZ, UK;

  Thomas Young Centre, Department of Chemistry, Imperial College London, South Kensington, London, SW7 2AZ, UK;

  Thomas Young Centre, Department of Chemistry, Imperial College London, South Kensington, London, SW7 2AZ, UK;

  Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, UK Thomas Young Centre, Department of Chemistry, Imperial College London, South Kensington, London, SW7 2AZ, UK;

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• 原文格式 PDF
• 正文语种 eng
• 中图分类
• 关键词

  ab initio calculations of adsorbate structure and reactions; adsorbate structure (binding sites, geometry); association, addition, insertion, cluster formation; surface and interface chemistry; heterogeneous catalysis atrnsurfaces;

  机译：从头计算吸附物的结构和反应;吸附物结构（结合位点;几何形状）;关联;添加;插入;簇形成;表面和界面化学非均相催化表面;