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Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles

Fair, K.M.; Cui, X. Y.; Li, Li (Lily); Shieh, C.C.; Zheng, Rongkun; Liu, Zongwen; Delley, B.; Ford, M J; Ringer, Simon P.; Stampfl, Catherine M


Structural stability and hydrogen adsorption capacity are two key quantities in evaluating the potential of metal-adatom decorated graphene for hydrogen storage and related devices. We have carried out extensive density functional theory calculations for

CollectionsANU Research Publications
Date published: 2014
Type: Journal article
Source: Physical Review B
DOI: 10.1103/PhysRevB.87.014102
Access Rights: Open Access


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