TY - JOUR
T1 - Adsorption of small hydrocarbons on pristine, N-doped and vacancy graphene by DFT study
AU - Li, Kun
AU - Li, Ni
AU - Yan, Ningning
AU - Wang, Tiyuan
AU - Zhang, Yutai
AU - Song, Qiang
AU - Li, Hejun
N1 - Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2020/6/15
Y1 - 2020/6/15
N2 - 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.
AB - 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.
KW - Adsorption
KW - Density functional theory
KW - Graphene
KW - Hydrocarbons
UR - http://www.scopus.com/inward/record.url?scp=85081366100&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2020.146028
DO - 10.1016/j.apsusc.2020.146028
M3 - 文章
AN - SCOPUS:85081366100
SN - 0169-4332
VL - 515
JO - Applied Surface Science
JF - Applied Surface Science
M1 - 146028
ER -