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
收藏
页码：20190 / 20196
页数：7
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