Two-dimensional Sc2C: A reversible and high-capacity hydrogen storage material predicted by first-principles calculations
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- 作者：Qianku Hua ; b ; hqk@hpu.edu.cn" class="auth_mail ; Haiyan Wanga ; whylxs@126.com" class="auth_mail ; Qinghua Wua ; b ; wqh@hpu.edu.cn" class="auth_mail ; Xiaotao Yec ; Aiguo Zhoua ; b ; Dandan Suna ; Libo Wanga ; b ; Baozhong Liua ; b ; Julong Hed
- 关键词：Sc2C ; Hydrogen storage ; Kubas-type interaction ; First-principles calculation ; Molecular dynamic simulation
- 刊名：International Journal of Hydrogen Energy
- 出版年：3 July 2014
- 年：2014
- 卷：39
- 期：20
- 页码：10606-10612
- 全文大小：1750 K
文摘
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We first predicted the hydrogen storage properties of 2D Sc2C phase.
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The maximum hydrogen storage capacity was calculated to be 9.0 wt.%.
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Adsorption energies of H2 molecule are suitable for applications.
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3.6 wt.% H2 molecules are adsorbed and released reversibly at ambient conditions.