Adsorption of carbon dioxide and methane on graphene with a high titanium coverage

被引：42

作者：

Carrillo, I. ^{[1
]}

Rangel, E. ^{[1
]}

Magana, L. F. ^{[1
]}

机构：

[1] Univ Nacl Autonoma Mexico, Inst Fis, Mexico City 01000, DF, Mexico

来源：

CARBON | 2009年 / 47卷 / 11期

关键词：

CO2; PSEUDOPOTENTIALS; SURFACE;

D O I：

10.1016/j.carbon.2009.06.022

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：

Using density functional theory and molecular dynamics to explore the adsorption of CO2 and CH4 at atmospheric pressure and 300 K we found that both adsorb on a graphene layer modified with titanium at high metal coverage (C2Ti). The first dissociates to CO and O when adsorbed. The second is not dissociated and desorbs at 600 K. (C) 2009 Elsevier Ltd. All rights reserved

引用

页码：2758 / 2760

页数：3

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