Competition between Pauli Exclusion and H-Bonding: H2O and NH3 on Silicene

时间:2018-05-25作者:浏览量:229


标题

Competition between Pauli Exclusion and H-Bonding: H2O and NH3 on Silicene

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


JOURNAL OF PHYSICAL CHEMISTRY C


卷:120

期:34

页:19151-19159

DOI:10.1021/acs.jpcc.6b05273

出版年:SEP 1 2016

文献类型:Article

查看期刊影响力

摘要

We demonstrate that the competition between Pauli exclusion and H-bonding dominates the adsorption of H2O on silicene through first-principles calculations. It explains the bewildering problem that isolated H2O is inert on silicene isolated NH3 tends to chemisorption. Moreover, Pauli exclusion can tie overcome by the synergetic effect of Si center dot center dot center dot O dative, bonding and intermolecular H-bonding. As a result, H2O molecules are readily to chemisorb in clusters. It is expected that the competition is in general polar molecule adsorption on silicene and, thus, crucial for the adsorption mechanism.

关键词

KeyWords Plus:AB-INITIO; ADSORPTION; OXIDATION; SURFACE; TRIMETHYLAMINE; DISSOCIATION; MOLECULES; NO

作者信息

作者信息

通讯作者地址:Zhao, YJ (通讯作者)

显示更多South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China.
通讯作者地址:Zhao, YJ (通讯作者)
显示更多South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China.


地址:

显示更多[ 1 ] South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China
显示更多[ 2 ] South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China
显示更多[ 3 ] South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China


电子邮件地址:zhaoyj@scut.edu.cn

出版商

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

类别分类

类别 / 分类

研究方向:Chemistry; Science & Technology - Other Topics; Materials Science

Web of Science 类别:Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary