Inaccuracy of Density Functional Theory Calculations for Dihydrogen Binding Energetics onto Ca Cation Centers

Janghwan Cha, Seokho Lim, Cheol Ho Choi, Moon-Hyun Cha, and Noejung Park

Phys. Rev. Lett. 103, 216102 – Published 19 November 2009

Abstract

We investigate the mechanism of dihydrogen adsorption onto Ca cation centers, which has been the significant focus of recent research for hydrogen storage. We particularly concentrate on reliability of commonly used density-functional theories, in comparison with correlated wave function theories. It is shown that, irrespective of the chosen exchange-correlation potentials, density-functional theories result in unphysical binding of $H_{2}$ molecules onto ${Ca}^{1 +}$ system. This suggests that several previous publications could contain a serious overestimation of storage capacity at least in part of their results.

Received 28 July 2009

DOI:https://doi.org/10.1103/PhysRevLett.103.216102

Authors & Affiliations

Janghwan Cha¹, Seokho Lim¹, Cheol Ho Choi², Moon-Hyun Cha³, and Noejung Park^1,*

¹Department of Applied Physics, Dankook University, Yongin-si, 448-701, Korea
²Department of Chemistry, Kyungpook National University Taegu, 702-701, Korea
³Department of Physics and Astronomy, FPRD, and Center for Theoretical Physics, Seoul National University, Seoul 151-747, Korea

^*Corresponding author: noejung@dku.edu

Comments & Replies

Comment on “Inaccuracy of Density Functional Theory Calculations for Dihydrogen Binding Energetics onto Ca Cation Centers”

Youhwa Ohk, Yong-Hyun Kim, and Yousung Jung

Phys. Rev. Lett. 104, 179601 (2010)

Cha, Choi, and Park Reply:

Janghwan Cha, Cheol Ho Choi, and Noejung Park

Phys. Rev. Lett. 104, 179602 (2010)

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Vol. 103, Iss. 21 — 20 November 2009

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