石墨烯
空位缺陷
吸附
密度泛函理论
材料科学
掺杂剂
穆利肯种群分析
兴奋剂
化学物理
碳纤维
石墨烯纳米带
无机化学
化学工程
计算化学
物理化学
纳米技术
化学
结晶学
复合材料
光电子学
工程类
复合数
作者
Kun Li,Ni Li,Ningning Yan,Tiyuan Wang,Yutai Zhang,Qiang Song,Hejun Li
标识
DOI:10.1016/j.apsusc.2020.146028
摘要
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 Dmol3 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.
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