Transition metal atom embedded graphene for capturing CO: A first-principles study

被引：64

作者：

Wang, Lei ^{[1
,3
]}

Luo, Qiquan ^{[1
]}

Zhang, Wenhua ^{[2
,4
]}

Yang, Jinlong ^{[1
,3
,4
]}

机构：

[1] Univ Sci & Technol China, Dept Chem Phys, Hefei 230026, Anhui, Peoples R China

[2] CAS Key Lab Mat Energy Convers, Hefei 230026, Anhui, Peoples R China

[3] Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China

[4] Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2014年 / 39卷 / 35期

基金：

中国国家自然科学基金;

关键词：

Graphene; Hydrogen fuel cells; CO sorbent; Density functional theory; calculations; Thermodynamic corrections; COPPER; OXIDE;

D O I：

10.1016/j.ijhydene.2014.10.034

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：

The adsorption of CO and H-2 on single-metal-atom (Fe, Co, Ni and Cu) embedded graphene (M-G) has been studied using density functional theory calculations. Fe-G and Co-G can capture up to three CO molecules per metal atom strongly, but tend to weakly or not adsorb H-2 molecules. Under standard conditions (298.15 K and 1 bar), they show a high adsorption selectivity ratio for CO over H-2. The density of states analysis reveals that the strong adsorption between CO and Fe(Co)-G results from the hybridization between d states of Fe (Co) and sp states of CO. Our findings suggest that Fe-G and Co-G can be used as a filter membrane for removing CO efficiently in the feed gas of hydrogen fuel cells. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：20190 / 20196

页数：7

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