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^*

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

13 Citations (Scopus)

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.

Original language	English
Pages (from-to)	1530-1536
Number of pages	7
Journal	International Journal of Hydrogen Energy
Volume	35
Issue number	4
DOIs	https://doi.org/10.1016/j.ijhydene.2009.12.066
Publication status	Published - 2010 Feb

Keywords

Au/TiO
Density-functional theory calculation
HO dissociation
Pt/TiO
TiO

ASJC Scopus subject areas

Renewable Energy, Sustainability and the Environment
Fuel Technology
Condensed Matter Physics
Energy Engineering and Power Technology

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1016/j.ijhydene.2009.12.066

Cite this

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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.

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KW - Density-functional theory calculation

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KW - Pt/TiO

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