Department of Physics, Yunnan University, Kunming, People's Republic of China.
J Phys Condens Matter. 2010 Nov 10;22(44):445301. doi: 10.1088/0953-8984/22/44/445301. Epub 2010 Oct 22.
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 H(2) 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 H(2). It can be expected that Ti-decorated graphene could be considered as a potential high-capacity hydrogen storage medium.
我们呈现了密度泛函理论（DFT）计算的结果，该计算研究了氢分子在钛修饰的石墨烯上的吸附。我们的结果表明，氢分子在钛修饰的石墨烯上的结合能可以显著增强到 0.23-0.60 eV。Ti 3d 轨道与 H（2）σ和σ*轨道的杂化在增强结合中起着核心作用。表面偶极子和极化 H（2）的偶极子之间的吸引力也有贡献。可以预期，钛修饰的石墨烯可以被认为是一种潜在的高容量储氢介质。
