Theoretical study of H2S adsorption and decomposition on CeO2 (111) and defective CeO2-x (111) surfaces

H. T. Chen; Yong-Man Choi; Meilin Liu; Ming-Chang Lin

Theoretical study of H₂S adsorption and decomposition on CeO₂ (111) and defective CeO_2-x (111) surfaces

H. T. Chen, Yong-Man Choi, Meilin Liu, Ming-Chang Lin

Research output: Contribution to journal › Conference article › peer-review

Abstract

The adsorption and decomposition of H₂S on CeO₂ (111) surfaces were studied using the first-principles calculations based on the density functional theory and the pseudopotential method. The adsorbed S species on CeO₂ surfaces were classified as molecular H₂S, SH, and atomic S. The molecular H₂S was mostly associated with surface Ce sites. The adsorption of HS was more stable on O sites, and atomic S specie was bridged with Ce and O sites. The first dehydrogenation step of H₂S on CeO₂ (111) surface had a small barrier (0.16 ev), and the second step was 0.28 ev. The differences adsorption and decomposition of H₂S on CeO₂ (111) surface and defective CeO₂ (111) surface were compared. This is an abstract of a paper presented at the 231st ACS National Meeting (Atlanta, GA 3/26-30/2006).

Original language	English
Journal	ACS National Meeting Book of Abstracts
Volume	231
State	Published - 28 Jun 2006
Event	231th ACS National Meeting - Atlanta, GA, United States Duration: 26 Mar 2006 → 30 Mar 2006

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@article{a6d18e24c72749eda443e534b1e6342a,

title = "Theoretical study of H2S adsorption and decomposition on CeO2 (111) and defective CeO2-x (111) surfaces",

abstract = "The adsorption and decomposition of H2S on CeO2 (111) surfaces were studied using the first-principles calculations based on the density functional theory and the pseudopotential method. The adsorbed S species on CeO2 surfaces were classified as molecular H2S, SH, and atomic S. The molecular H2S was mostly associated with surface Ce sites. The adsorption of HS was more stable on O sites, and atomic S specie was bridged with Ce and O sites. The first dehydrogenation step of H2S on CeO2 (111) surface had a small barrier (0.16 ev), and the second step was 0.28 ev. The differences adsorption and decomposition of H2S on CeO2 (111) surface and defective CeO2 (111) surface were compared. This is an abstract of a paper presented at the 231st ACS National Meeting (Atlanta, GA 3/26-30/2006).",

author = "Chen, {H. T.} and Yong-Man Choi and Meilin Liu and Ming-Chang Lin",

year = "2006",

month = jun,

day = "28",

language = "English",

volume = "231",

journal = "ACS National Meeting Book of Abstracts",

issn = "0065-7727",

publisher = "American Chemical Society",

note = "null ; Conference date: 26-03-2006 Through 30-03-2006",

}

TY - JOUR

T1 - Theoretical study of H2S adsorption and decomposition on CeO2 (111) and defective CeO2-x (111) surfaces

AU - Chen, H. T.

AU - Choi, Yong-Man

AU - Liu, Meilin

AU - Lin, Ming-Chang

PY - 2006/6/28

Y1 - 2006/6/28

N2 - The adsorption and decomposition of H2S on CeO2 (111) surfaces were studied using the first-principles calculations based on the density functional theory and the pseudopotential method. The adsorbed S species on CeO2 surfaces were classified as molecular H2S, SH, and atomic S. The molecular H2S was mostly associated with surface Ce sites. The adsorption of HS was more stable on O sites, and atomic S specie was bridged with Ce and O sites. The first dehydrogenation step of H2S on CeO2 (111) surface had a small barrier (0.16 ev), and the second step was 0.28 ev. The differences adsorption and decomposition of H2S on CeO2 (111) surface and defective CeO2 (111) surface were compared. This is an abstract of a paper presented at the 231st ACS National Meeting (Atlanta, GA 3/26-30/2006).

AB - The adsorption and decomposition of H2S on CeO2 (111) surfaces were studied using the first-principles calculations based on the density functional theory and the pseudopotential method. The adsorbed S species on CeO2 surfaces were classified as molecular H2S, SH, and atomic S. The molecular H2S was mostly associated with surface Ce sites. The adsorption of HS was more stable on O sites, and atomic S specie was bridged with Ce and O sites. The first dehydrogenation step of H2S on CeO2 (111) surface had a small barrier (0.16 ev), and the second step was 0.28 ev. The differences adsorption and decomposition of H2S on CeO2 (111) surface and defective CeO2 (111) surface were compared. This is an abstract of a paper presented at the 231st ACS National Meeting (Atlanta, GA 3/26-30/2006).

UR - http://www.scopus.com/inward/record.url?scp=33745238709&partnerID=8YFLogxK

M3 - Conference article

AN - SCOPUS:33745238709

VL - 231

JO - ACS National Meeting Book of Abstracts

JF - ACS National Meeting Book of Abstracts

SN - 0065-7727

Y2 - 26 March 2006 through 30 March 2006

ER -