The adsorption and dissociation of H2O on TiO2(110) and M/TiO2(110) (M = Pt, Au) surfaces-A computational investigation

Shih Feng Peng, Jia Jen Ho*

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

11 引文 斯高帕斯(Scopus)

摘要

The adsorption and dissociation of H2O on clean TiO2(110) and metal-deposited M/TiO2(110) (M = Pt and Au) surfaces were studied by performing calculations of periodic density-functional theory. M/TiO2(110) surfaces catalytically decompose H2O with barriers (decreased by ca. 15-19 kcal/mol) much smaller than for their clean TiO2(110) counterparts. The Au-deposited TiO2 surface has the least energy barrier (ca. 3.5 kcal/mol less than the Pt analogue), explicable with a Bader charge analysis.

原文英語
頁(從 - 到)1530-1536
頁數7
期刊International Journal of Hydrogen Energy
35
發行號4
DOIs
出版狀態已發佈 - 2010 二月

ASJC Scopus subject areas

  • 可再生能源、永續發展與環境
  • 燃料技術
  • 凝聚態物理學
  • 能源工程與電力技術

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