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

doi:10.1016/j.ijhydene.2009.12.066

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

化學系

研究成果: 雜誌貢獻 › 期刊論文 › 同行評審

13 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
卷	35
發行號	4
DOIs	https://doi.org/10.1016/j.ijhydene.2009.12.066
出版狀態	已發佈 - 2010 2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

UN SDG

此研究成果有助於以下永續發展目標

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10.1016/j.ijhydene.2009.12.066

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

abstract = "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.",

keywords = "Au/TiO, Density-functional theory calculation, HO dissociation, Pt/TiO, TiO",

author = "Peng, {Shih Feng} and Ho, {Jia Jen}",

note = "Funding Information: National Science Council, Republic of China , supported this work under grant NSC 96-2113-M-003-007-MY3 , and National Center for High-Performance Computing, Taiwan, provided computer time. We thank Professor M. C. Lin for his continued encouragement. ",

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AU - Ho, Jia Jen

N1 - Funding Information: National Science Council, Republic of China , supported this work under grant NSC 96-2113-M-003-007-MY3 , and National Center for High-Performance Computing, Taiwan, provided computer time. We thank Professor M. C. Lin for his continued encouragement.

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AB - 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.

KW - Au/TiO

KW - Density-functional theory calculation

KW - HO dissociation

KW - Pt/TiO

KW - TiO

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

摘要

ASJC Scopus subject areas

UN SDG

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