H-Bond Interaction-Enhanced Dissociation of H2O on Si(100)-2x1

标题

H-Bond Interaction-Enhanced Dissociation of H2O on Si(100)-2x1

作者

作者:Huang, X (Huang, Xiang)^[1,2,3 ]; Tian, RY (Tian, Ren-Yu)^[1 ]; Yang, XB (Yang, Xiao-Bao)^[1 ]; Zhao, YJ (Zhao, Yu-Jun)^[1,2 ]

期刊信息

摘要

The experimental observation that H2O molecules could be dissociated with a unity sticking coefficient on an Si(100)-2x1 surface in low temperatures (especially as low as 80 K) was not well understood because earlier theoretical attempts showed a relative high dissociation barrier. Herein, using density-functional theory calculations, we find that the additional H2O molecule tends to cluster with the preadsorbed one, with corresponding adsorption energy as high as 0.88 eV. In particular, the calculated barriers of two possible dissociation paths are lowered by nearly an order of magnitude, with the second H2O molecule acting as a catalyst. This leads to the feasibility of the H2O molecule dissociating at low temperatures.

关键词

KeyWords Plus:MOLECULAR-DYNAMICS; SILICON SURFACES; SI(001) SURFACE; WATER; PATHWAYS; TRIMETHYLAMINE; CHEMISORPTION; SI(100)C(4X2); ADSORPTION; ATTACHMENT

作者信息

作者信息

通讯作者地址:Zhao, YJ (通讯作者)

S China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China.   增强组织信息的名称     South China University of Technology

地址:

	[ 1 ] S China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology
	[ 2 ] S China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology
	[ 3 ] S China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology

电子邮件地址:zhaoyj@scut.edu.cn

出版商

AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA

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