Titanium-decorated graphene for high-capacity hydrogen storage studied by density functional simulations
Titanium-decorated graphene for high-capacity hydrogen storage studied by density functional simulations
复制标题
通过密度泛函模拟研究用于高容量储氢的钛装饰石墨烯
DOI：
10.1088/0953-8984/22/44/445301
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发表时间：
2010-11-10
影响因子：
2.7
通讯作者：
Cheng, Hai-Ping
中科院分区：
文献类型：
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作者：
Liu, Yali;Ren, Ling;Cheng, Hai-Ping
我们目前的结果的密度泛函理论（DFT）计算的氢分子的吸附钛修饰的石墨烯。我们的研究结果表明，分子氢在Ti修饰的石墨烯上的结合能可以显着提高到0.23-0.60 eV。Ti 3d轨道与H 2 σ和σ* 轨道的杂化在增强的结合中起着中心作用。也有一个贡献，从表面偶极子和极化H2的偶极子之间的吸引力的相互作用。可以预期，钛修饰石墨烯可以被认为是一种潜在的高容量储氢介质。
We present results of density functional theory (DFT) calculations of the adsorption of hydrogen molecules on Ti-decorated graphene. Our results indicate that the binding energies of molecular hydrogen on Ti-decorated graphene can be dramatically enhanced to 0.23–0.60 eV. The hybridization of the Ti 3d orbitals with the H2 σ and σ* orbitals plays a central role in the enhanced binding. There is also a contribution from the attractive interaction between the surface dipole and the dipole of polarized H2. It can be expected that Ti-decorated graphene could be considered as a potential high-capacity hydrogen storage medium.