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Methane adsorption on intrinsic, vacancy and N‐doped graphene: A first‐principles study
Author(s) -
Wang Yin,
Feng Yamin,
Meng Gaoxiang,
Dong Xiaopeng,
Huang Xintang
Publication year - 2015
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201451632
Subject(s) - graphene , vacancy defect , adsorption , methane , doping , materials science , density functional theory , atom (system on chip) , chemical physics , nanotechnology , chemical engineering , computational chemistry , chemistry , crystallography , optoelectronics , organic chemistry , computer science , embedded system , engineering
The adsorption of methane on intrinsic, vacancy and N‐doped graphene are investigated using the first‐principles method of density functional theory. We build models by placing methane on three different adsorption sites, including the A, B and C sites above the perfect, vacancy and N‐doped graphene. The results indicate that the different adsorption sites of methane on the perfect, vacancy and N‐doped graphene have little impact on the band structures. The introduction of N atom can possibly make the adsorption of methane on graphene much easier in the case of A adsorption site. The interactions between methane and N‐doped graphenes with a vacancy are much stronger than other systems in the case of B and C adsorption sites.