An ONIOM study of H2O interacting with the C-terminated surface of silicon carbide

Yan Liu; Kehe Su; Xin Wang; Yanli Wang; Qingfeng Zeng; Laifei Cheng; Litong Zhang

doi:10.1016/j.cplett.2010.10.059

An ONIOM study of H₂O interacting with the C-terminated surface of silicon carbide

Yan Liu, Kehe Su, Xin Wang, Yanli Wang, Qingfeng Zeng, Laifei Cheng, Litong Zhang

School of Materials Sience and Engineering

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

11 Scopus citations

Abstract

A combined first principle and molecular mechanics research on the adsorption and surface reactions of H₂O molecule with the C-terminated silicon carbide surface was carried out. The three-layered ONIOM(B3PW91/6-31g(d):AM1:UFF) approach on the (SiC)₁₉₂·H ₂O model was examined. Three distinct adsorption styles (molecular adsorption, molecular hydrogen dissociation adsorption and the H-OH bond dissociative adsorption) and eight possible reaction channels were found. The results show that there are three competitive reactions over the eight channels and the H₂O molecule is in favor of dissociating the H-OH bond by the absorptions on the adjacent surface atoms.

Original language	English
Pages (from-to)	87-92
Number of pages	6
Journal	Chemical Physics Letters
Volume	501
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2010.10.059
State	Published - 6 Dec 2010

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10.1016/j.cplett.2010.10.059

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title = "An ONIOM study of H2O interacting with the C-terminated surface of silicon carbide",

abstract = "A combined first principle and molecular mechanics research on the adsorption and surface reactions of H2O molecule with the C-terminated silicon carbide surface was carried out. The three-layered ONIOM(B3PW91/6-31g(d):AM1:UFF) approach on the (SiC)192·H 2O model was examined. Three distinct adsorption styles (molecular adsorption, molecular hydrogen dissociation adsorption and the H-OH bond dissociative adsorption) and eight possible reaction channels were found. The results show that there are three competitive reactions over the eight channels and the H2O molecule is in favor of dissociating the H-OH bond by the absorptions on the adjacent surface atoms.",

author = "Yan Liu and Kehe Su and Xin Wang and Yanli Wang and Qingfeng Zeng and Laifei Cheng and Litong Zhang",

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T1 - An ONIOM study of H2O interacting with the C-terminated surface of silicon carbide

AU - Liu, Yan

AU - Su, Kehe

AU - Wang, Xin

AU - Wang, Yanli

AU - Zeng, Qingfeng

AU - Cheng, Laifei

AU - Zhang, Litong

PY - 2010/12/6

Y1 - 2010/12/6

N2 - A combined first principle and molecular mechanics research on the adsorption and surface reactions of H2O molecule with the C-terminated silicon carbide surface was carried out. The three-layered ONIOM(B3PW91/6-31g(d):AM1:UFF) approach on the (SiC)192·H 2O model was examined. Three distinct adsorption styles (molecular adsorption, molecular hydrogen dissociation adsorption and the H-OH bond dissociative adsorption) and eight possible reaction channels were found. The results show that there are three competitive reactions over the eight channels and the H2O molecule is in favor of dissociating the H-OH bond by the absorptions on the adjacent surface atoms.

AB - A combined first principle and molecular mechanics research on the adsorption and surface reactions of H2O molecule with the C-terminated silicon carbide surface was carried out. The three-layered ONIOM(B3PW91/6-31g(d):AM1:UFF) approach on the (SiC)192·H 2O model was examined. Three distinct adsorption styles (molecular adsorption, molecular hydrogen dissociation adsorption and the H-OH bond dissociative adsorption) and eight possible reaction channels were found. The results show that there are three competitive reactions over the eight channels and the H2O molecule is in favor of dissociating the H-OH bond by the absorptions on the adjacent surface atoms.

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SN - 0009-2614

VL - 501

SP - 87

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

An ONIOM study of H₂O interacting with the C-terminated surface of silicon carbide

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