Adsorption of small hydrocarbons on pristine, N-doped and vacancy graphene by DFT study
Adsorption of small hydrocarbons on pristine, N-doped and vacancy graphene by DFT study
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通过 DFT 研究小分子碳氢化合物在原始石墨烯、氮掺杂石墨烯和空位石墨烯上的吸附
DOI：
10.1016/j.apsusc.2020.146028
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发表时间：
2020-06-15
影响因子：
6.7
通讯作者：
Li, Hejun
中科院分区：
文献类型：
--
作者：
Li, Kun;Li, Ni;Li, Hejun
本文采用密度泛函理论对化学气相渗透过程中不同物种（CH3、CH4、C2H2、C2H4、C2H6和C6H6）与碳基材料（原生石墨烯、氮掺杂石墨烯和空位石墨烯）之间的吸附机理进行了系统研究。利用Material Studio中的Dmol（3）程序对吸附构型进行优化。分析了吸附过程的吸附能、Mulliken原子电荷、态密度和电荷密度差。结果表明，CH3是化学吸附的，而其他物种（CH4，C2H2，C2H4，C2H6和C6H6）在原始石墨烯，N掺杂石墨烯和空位石墨烯上是弱物理吸附的。此外，氮掺杂剂和空位缺陷引入到原始石墨烯中并不显著影响小烃与石墨烯之间的吸附机制。
In this paper, the adsorption mechanisms between different species (CH3, CH4, C2H2, C2H4, C2H6, and C6H6) and the carbon-based materials (pristine graphene, N-doped graphene, and vacancy graphene) during the chemical vapor infiltration process were systematically studied using the density functional theory. The optimized adsorption configurations were obtained by using Dmol(3) code in Material Studio. The adsorption energies, Mulliken atomic charges, density of states, and charge density differences of the adsorption process were analyzed. It showed that the CH3 is chemisorbed, while the other species (CH4, C2H2, C2H4, C2H6, and C6H6) are weak physisorbed on pristine graphene, N-doped graphene and vacancy graphene. In addition, the introduction of nitrogen dopant and vacancy defect into the pristine graphene does not significantly affect the adsorption mechanisms between small hydrocarbons and graphene.