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中文摘要：
基于密度泛函理论研究了吸附Ti原子的石墨烯纳米带（Ti@GNR）的电子结构及其在储氢方面的应用。计算结果表明：Ti原子的部分电子转移到石墨烯纳米带的π＊电子态形成激化电场，由于激化电场的作用使得氢气和Ti@GNR之间的作用力增大；同时Ti原子的d态电子和氢气的。电子形成杂化也使氢气的吸附能增大。进一步研究表明，Ti原子在GNR上不容易形成金属团簇。
英文摘要：
Based on density functional theory （DFF）, we studied the electronic properties and hydrogen storage capability of Ti doped graphene nanoribbons （Ti@ GNR）. It is show that Ti atom donated part of its charge to the bands of GNR, and there were an electric field between Ti atom and GNR. Due to the formation of electric field, the adsorption energy of hydrogen was increased. The hybridization of the Ti d orbitals with the H2 orbitals contributes to the H2 binding. In addition, Ti atoms were prevented clustering.
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