Title of article
High-capacity hydrogen storage of Na-decorated graphene with boron substitution: First-principles calculations
Author/Authors
Wang، نويسنده , , F.D. and Wang، نويسنده , , F. and Zhang، نويسنده , , N.N. and Li، نويسنده , , Y.H. and Tang، نويسنده , , S.W. and Sun، نويسنده , , H. and Chang، نويسنده , , Y.F. and Wang، نويسنده , , R.S.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2013
Pages
5
From page
212
To page
216
Abstract
Based on density-functional theory, we found that a boron-substituted graphene uniformly decorated with Na atoms on double sides can serve as a high-capacity hydrogen storage medium. Otherwise, the semimetallic boron-substituted graphene change into conductor after the adsorption of Na atoms. While the adsorbed Na atoms forming a (2 × 2) pattern can capture nine H2 molecules corresponding to a storage capacity of 11.7 wt.% at T = 300 K and without external pressure.
Journal title
Chemical Physics Letters
Serial Year
2013
Journal title
Chemical Physics Letters
Record number
1934134
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