Calcium-decorated graphene for hydrogen storage: A van der Waals density functional study

V. Wang; H. Mizuseki; H. P. He; G. Chen; S. L. Zhang; Y. Kawazoe

doi:10.1016/j.commatsci.2011.12.006

Calcium-decorated graphene for hydrogen storage: A van der Waals density functional study

V. Wang, H. Mizuseki, H. P. He, G. Chen, S. L. Zhang, Y. Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

29 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	180-185
Number of pages	6
Journal	Computational Materials Science
Volume	55
DOIs	https://doi.org/10.1016/j.commatsci.2011.12.006
Publication status	Published - 2012 Apr

Keywords

First-principles calculations
Graphene
Hydrogen storage
van der Waals density functional theory

ASJC Scopus subject areas

Computer Science(all)
Chemistry(all)
Materials Science(all)
Mechanics of Materials
Physics and Astronomy(all)
Computational Mathematics

Access to Document

10.1016/j.commatsci.2011.12.006

Cite this

@article{7fa4a4d5262d454f8eae42c241290428,

title = "Calcium-decorated graphene for hydrogen storage: A van der Waals density functional study",

abstract = "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.",

keywords = "First-principles calculations, Graphene, Hydrogen storage, van der Waals density functional theory",

author = "V. Wang and H. Mizuseki and He, {H. P.} and G. Chen and Zhang, {S. L.} and Y. Kawazoe",

note = "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.",

year = "2012",

month = apr,

doi = "10.1016/j.commatsci.2011.12.006",

language = "English",

volume = "55",

pages = "180--185",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier",

}

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

UR - http://www.scopus.com/inward/record.url?scp=84862792437&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84862792437&partnerID=8YFLogxK

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 -

Calcium-decorated graphene for hydrogen storage: A van der Waals density functional study

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this