Adsorption of carbon monoxide, carbon dioxide and methane on hexagonal boron nitride with high titanium coverage

被引：6

作者：

Carrillo, I. ^{[1
]}

Ramirez, J. M. ^{[2
]}

Magana, L. F. ^{[2
]}

机构：

[1] Inst Tecnol Tlahuac, Mexico City 13420, DF, Mexico

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

来源：

SURFACE SCIENCE | 2015年 / 637卷

关键词：

Density functional calculations; Hexagonal boron nitride; Carbon monoxide; Carbon dioxide; Methane; CO2; GRAPHENE; SURFACES; H-2;

D O I：

10.1016/j.susc.2015.03.003

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：

We used density functional theory and molecular dynamics to explore the adsorption of CO, CO2, and CH4 on a layer of h-BN with high titanium coverage. After optimization, we found that each titanium atom is located above each of the hexagons of the surface. We considered atmospheric pressure and 300 K. It is found that the first molecule is adsorbed and dissociated on the surface. The CO2 molecule is broken into O and CO. The methane molecule is physisorbed, and not dissociated. It is desorbed at 370 K. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：48 / 52

页数：5

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