TY - JOUR
T1 - Calcium-decorated graphene for hydrogen storage
T2 - A van der Waals density functional study
AU - Wang, V.
AU - Mizuseki, H.
AU - He, H. P.
AU - Chen, G.
AU - Zhang, S. L.
AU - Kawazoe, Y.
N1 - Funding Information:
We thank M. Khazaei and R.V. Belosludov for valuable discussions and suggestions. We acknowledges the support of the New Energy and Industrial Technology Development Organization (NEDO) of Japan. Zhang acknowledges the support of Natural Science Foundation of China with Grant 11074196 and the Cultivation Fund of the Key Scientific and Technical Innovation Project, Ministry of Education of China (NO 708082). The calculations were performed on the HITACHI SR11000 supercomputer at the Institute for Materials Research of Tohoku University, Japan.
PY - 2012/4
Y1 - 2012/4
N2 - The hydrogen storage of Ca-decorated graphene is studied by using a recently developed van der Waals density functional [vdW-DF, M. Dion, et al., Phys. Rev. Lett. 92 (2004) 246401]. Our vdW-DF calculations show that Ca-decorated graphene with a coverage of 33.4% can only store 2.6 wt.% of hydrogen. vdW-DF significantly improves the underestimation (overestimation) of binding strength of Ca with graphene as well as the adsorption energies of H 2 molecules on Ca-decorated graphene with respect to the conventional local and semilocal approximations.
AB - The hydrogen storage of Ca-decorated graphene is studied by using a recently developed van der Waals density functional [vdW-DF, M. Dion, et al., Phys. Rev. Lett. 92 (2004) 246401]. Our vdW-DF calculations show that Ca-decorated graphene with a coverage of 33.4% can only store 2.6 wt.% of hydrogen. vdW-DF significantly improves the underestimation (overestimation) of binding strength of Ca with graphene as well as the adsorption energies of H 2 molecules on Ca-decorated graphene with respect to the conventional local and semilocal approximations.
KW - First-principles calculations
KW - Graphene
KW - Hydrogen storage
KW - van der Waals density functional theory
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U2 - 10.1016/j.commatsci.2011.12.006
DO - 10.1016/j.commatsci.2011.12.006
M3 - Article
AN - SCOPUS:84862792437
VL - 55
SP - 180
EP - 185
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
ER -