Adsorption and oxidation of SO2 by graphene oxides: A van der Waals density functional theory study

被引：59
|
作者：
Zhang, Huijuan [1 ]
Cen, Wanglai [2 ,3 ,4 ]
Liu, Jie
Guo, Jiaxiu [2 ,3 ,4 ]
Yin, Huaqiang [2 ,3 ,4 ,5 ]
Ning, Ping [1 ]
机构：
[1] Kunming Univ Sci & Technol, Fac Environm Sci & Engn, Kunming 650500, Peoples R China
[2] Sichuan Univ, Coll Architecture & Environm, Chengdu 610065, Peoples R China
[3] Natl Engn Technol Res Ctr Flue Gas Desulfurizat, Chengdu 610065, Peoples R China
[4] Chengdu Univ Informat Technol, Dept Environm Engn, Chengdu 610025, Peoples R China
[5] Sichuan Univ, Inst New Energy & Low Carbon Technol, Chengdu 610065, Peoples R China
来源：
APPLIED SURFACE SCIENCE | 2015年 / 324卷
基金：
中国国家自然科学基金;
关键词：
First principles; Desulfurization; Carbon materials; H-bonding interaction; SULFUR-DIOXIDE; ACTIVATED CARBONS; OXYGEN MIGRATION; NITRIC-ACID; REMOVAL;
D O I：
10.1016/j.apsusc.2014.10.087
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Carbon materials have been used for low temperature (20-150 degrees C) catalytic removal of SO2 from the coal-burned flue gases for a long time, but the mechanism at atomic level is still controversial. Density functional theory was used to investigate the adsorption and oxidation of SO2 on elaborated graphene oxides (GOs) to discover the insights. It is found that the hydroxyl groups on GO surface possess bifunctional effects: both enhancing the adsorption of SO2 through H-bonding interaction and reducing the reaction barrier for its oxidation to SO3. The promotion of oxidation is related to a pre-activation of the surface epoxy group. Based on Bader population, charge difference and electron localization function analysis, a charge transfer channel is proposed to explain the pre-activation. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：61 / 67
页数：7
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