Divacancy-nitrogen-assisted transition metal dispersion and hydrogen adsorption in defective graphene: A first-principles study
SCIE
SCOPUS
- Title
- Divacancy-nitrogen-assisted transition metal dispersion and hydrogen adsorption in defective graphene: A first-principles study
- Authors
- Choi, WI; Jhi, SH; Kim, K; Kim, YH
- Date Issued
- 2010-02
- Publisher
- AMER PHYSICAL SOC
- Abstract
- 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.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/12248
- DOI
- 10.1103/PHYSREVB.81.085441
- ISSN
- 1098-0121
- Article Type
- Article
- Citation
- PHYSICAL REVIEW B, vol. 81, no. 8, page. 85441, 2010-02
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