Edge-decorated graphene nanoribbons by scandium as hydrogen storage media.
Edge-decorated graphene nanoribbons by scandium as hydrogen storage media.
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DOI：
10.1039/c2nr11257d
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发表时间：
2012-01
期刊：
影响因子：
6.7
通讯作者：
Menghao Wu;Yi Gao;Zhenyu Zhang;X. Zeng
中科院分区：
文献类型：
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作者：
Menghao Wu;Yi Gao;Zhenyu Zhang;X. Zeng
在密度泛函理论计算的基础上，我们表明钪边缘装饰的石墨烯纳米带（GNR）可以以准分子方式结合多个氢分子。 H(2)在Sc上的平均吸附能范围为0.17至0.23 eV，非常适合储氢。对于具有扶手椅式或锯齿形边缘的最窄 GNR，H(2) 的预测重量百分比 >9 wt%，超过了能源部 (DOE) 设定的重量目标值。 Sc与GNR之间的键合能明显大于块体Sc的内聚能，因此一旦Sc与GNR边缘的碳原子键合，Sc就不会发生团聚。此外，H(2) 的吸附能可以通过施加外部电场进行适度调节（增强或降低）。
On the basis of density functional theory calculations, we show that edge-decorated graphene nanoribbons (GNRs) by scandium can bind multiple hydrogen molecules in a quasi-molecular fashion. The average adsorption energy of H(2) on Sc ranges from 0.17 to 0.23 eV, ideally suited to hydrogen storage. For the narrowest GNR with either armchair or zigzag edges, the predicted weight percentage of H(2) is >9 wt%, exceeding the gravimetric target value set by the Department of Energy (DOE). The bonding energy between Sc and the GNR is significantly greater than the cohesive energy of bulk Sc so that clustering of Sc will not occur once Sc is bonded with carbon atoms at the edge of GNRs. Moreover, the adsorption energy of H(2) can be modestly tuned (either enhanced or reduced) by applying an external electric field.