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[1]蔡璐,郭晓静,黎军,等.H2S在清洁和羟基化TiO2-B(100)表面吸附的密度泛函理论研究[J].南京工业大学学报(自然科学版),2015,37(03):114-119.[doi:10.3969/j.issn.1671-7627.2015.03.021]
 CAI Lu,GUO Xiaojing,LI Jun,et al.Density functional theory for H2S adsorption on clean and hydroxylated TiO2-B(100)surfaces[J].Journal of NANJING TECH UNIVERSITY(NATURAL SCIENCE EDITION),2015,37(03):114-119.[doi:10.3969/j.issn.1671-7627.2015.03.021]
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H2S在清洁和羟基化TiO2-B(100)表面吸附的密度泛函理论研究()
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《南京工业大学学报(自然科学版)》[ISSN:1671-7627/CN:32-1670/N]

卷:
37
期数:
2015年03期
页码:
114-119
栏目:
出版日期:
2015-05-30

文章信息/Info

Title:
Density functional theory for H2S adsorption on clean and hydroxylated TiO2-B(100)surfaces
文章编号:
1671-7627(2015)03-0114-06
作者:
蔡璐郭晓静黎军陆小华
南京工业大学 材料化学工程国家重点实验室,江苏 南京 210009
Author(s):
CAI LuGUO XiaojingLI JunLU Xiaohua
State Key Laboratory of Materials-Oriented Chemical Engineering,Nanjing Tech University,Nanjing 210009,China
关键词:
H2S TiO2 吸附 表面羟基 密度泛函理论
Keywords:
H2S TiO2 adsorption surface hydroxyl groups density functional theory
分类号:
O641.3
DOI:
10.3969/j.issn.1671-7627.2015.03.021
文献标志码:
A
摘要:
采用密度泛函理论(DFT)研究H2S分子在清洁和羟基化的TiO2-B(100)表面的吸附行为,同时考察表面羟基对H2S吸附的影响。结果表明:H2S分子优先吸附在TiO2-B(100)表面的五配位Ti上(Ti5C)。当TiO2-B(100)表面被部分羟基化时,无论端羟基还是桥羟基都对H2S的吸附有增强作用,这是由于表面羟基与H2S之间形成了氢键; 当TiO2-B(100)表面完全被羟基覆盖时,H2S的吸附会受到削弱。
Abstract:
The adsorption of H2S on the clean and hydroxylated TiO2-B(100)surfaces was investigated by density functional theory(DFT)method.The influences of the surface hydroxyl groups were considered.Results showed that H2S preferentially adsorbed at the Ti5C site on the TiO2-B(100)surface.When the TiO2-B(100)surface was partially hydroxylated,both the terminal and the bridging hydroxyl groups enhanced the adsorption of H2S,due to the formation of hydrogen bonding between H2S and the hydroxyl group.However,on the fully hydroxylated TiO2-B(100)surface,the adsorption of H2S was weakened.

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备注/Memo

备注/Memo:
收稿日期:2014-04-11
基金项目:国家重点基础研究发展计划(973计划)(2013CB733505,2013CB733501); 国家自然科学基金(21136004,91334202); 江苏省自然科学基金(BK2012421); 教育部博士点专项科研基金(20123221120015)
作者简介:蔡璐(1989—),男,江苏扬州人,硕士,主要研究方向为TiO2光催化; 黎军(联系人),教授,E-mail: lijun@njtech.edu.cn.
引用本文:蔡璐,郭晓静,黎军,等.H2S在清洁和羟基化TiO2-B(100)表面吸附的密度泛函理论研究[J].南京工业大学学报:自然科学版,2015,37(3):114-119..
更新日期/Last Update: 2015-05-20