Divacancy-nitrogen-assisted transition metal dispersion and hydrogen adsorption in defective graphene: A first-principles study

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We propose a route to dispersing hydrogen-adsorbing transition metals (TMs) on a large scale onto vacancy-engineered defective graphenes by employing natural carbon-nitrogen-TM complexes, i.e., TM-containing porphyrins. Based on first-principles density-functional calculations, the TM-porphyrin core-made of one central TM and four surrounding nitrogen atoms-can be effectively generated by three defect-engineering processes of graphenes: (1) creation of carbon divacancies, (2) nitrogen substitution of unsaturated carbons, and (3) TM incorporation. The atomistically dispersed Sc, Ti, and V are able to adsorb hydrogen molecules as strongly as 0.2-0.4 eV with the Kubas coordination. The Fe-porphyrin-like unit in graphenes can also have the Kubas adsorption of hydrogen, if the exchange splitting is reduced by a compressive in-plane strain.
Publisher
AMERICAN PHYSICAL SOC
Issue Date
2010-02
Language
English
Article Type
Article
Keywords

ORGANIC FRAMEWORKS; AMMONIA-SYNTHESIS; DIHYDROGEN; CATALYSTS; ENERGY; IRON

Citation

PHYSICAL REVIEW B, v.81, no.8

ISSN
1098-0121
DOI
10.1103/PhysRevB.81.085441
URI
http://hdl.handle.net/10203/95470
Appears in Collection
NT-Journal Papers(저널논문)
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