Hydrogen adsorption and storage on Palladium - functionalized graphene with NH-dopant: A first principles calculation
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- 作者：Omar Fayea ; b ; omf071@mail.usask.ca" class="auth_mail" title="E-mail the corresponding author ; Jerzy A Szpunara ; Barbara Szpunara ; Aboubaker Chedikh Beyeb
- 关键词：DFT ; H2 ; Pd-functionalized grapheme ; Hydrogen storage capacity ; Single and double side ; NH radical
- 刊名：Applied Surface Science
- 出版年：2017
- 出版时间：15 January 2017
- 年：2017
- 卷：392
- 期：Complete
- 页码：362-374
- 全文大小：3055 K
文摘
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H2 adsorption in single and double-sided Pd-G(3x3) and the effect of NH radical on graphene were studied.
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Strong interaction of Pd and graphene in double-sided Pd-G(3x3) than that in the single-sided Pd-G(3x3).
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The storage capacity was 3.622 wt% with a binding energy of 0.658 eV/H2.
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The increase of NH radicals on Pd-G(3x3) enhanced the binding of Pd atoms on the graphene sheet.
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We predicted that 2NH-dopant at the opposite site of Pd atoms prevents the desorption of Pd atom from graphene sheet.