Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 39, Issue 35, Pages 20190-20196Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2014.10.034
Keywords
Graphene; Hydrogen fuel cells; CO sorbent; Density functional theory; calculations; Thermodynamic corrections
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Funding
- National Natural Science Foundation of China [21103156, 21233007]
- National Basic Research Program of China [2013CB933104, 2010CB923301]
- MOE Fundamental Research Funds for the Central Universities
- USTC-HP HPC
- USTC-Lenovo 1800 project
- Shanghai Supercomputer Center
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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.
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