Adsorption of mercaptopyridine on the surface of Al- and B-doped graphenes: Theoretical study
Adsorption of mercaptopyridine on the surface of Al- and B-doped graphenes: Theoretical study
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DOI：
10.1016/j.jallcom.2016.05.004
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发表时间：
2016-10
影响因子：
6.2
通讯作者：
A. Rad
中科院分区：
文献类型：
--
作者：
A. Rad
我们使用第一性原理密度泛函理论（DFT）研究了巯基吡啶分子（作为一种重要的中间体）在原始以及Al和b掺杂石墨烯片表面的吸附。不同的可能的结构已经考虑了吸附在两个薄片上。所得的各吸附体系的电子结构明显不同。我们的研究结果表明，原始石墨烯表面的吸附非常弱，而在适当的结构下使用掺铝石墨烯可以获得相对较高的吸附。在适当的结构下，b掺杂石墨烯表面的吸附是可观的，但比al掺杂石墨烯表面的吸附要低。此外，我们还分析了电子结构参数、净电荷转移和轨道分析，包括HOMO-LUMO分布和所有可能构型的态密度（DOSs）。因此，我们引入了掺杂Al和b的石墨烯作为不同用途的MP分子吸附的有希望的表面。
We used first principles density functional theory (DFT) to study the adsorption of mercaptopyridine molecule (as an important intermediate) on the surface of pristine as well as Al- and B-doped graphene sheets. Different possible configurations have been considered for adsorption on both sheets. The resulted electronic structure of each adsorbed system is noticeably different. Our results revealed very weak adsorption on the surface of pristine graphene while relatively high adsorption was achieved by using Al-doped graphene at proper configuration. The adsorption on the surface of B-doped graphene is considerable at proper configuration but is lower than that of Al-doped graphene. Furthermore we analyzed the parameters of electronic structures, the net charge transfer, and orbital analyses including the HOMO-LUMO distributions and also density of states (DOSs) for all possible configurations. As a result, we introduce Al- and B-doped graphenes as hopeful surfaces for adsorption of MP molecule for different purpose.