Methane adsorption on intrinsic, vacancy and N‐doped graphene: A first‐principles study. Issue 8 (26th February 2015)

• Record Type: Journal Article
• Authors: Wang, Yin; Feng, Yamin; Meng, Gaoxiang; Dong, Xiaopeng; Huang, Xintang
• Is Part Of: Physica status solidi. Volume 252:Issue 8(2015:Aug.)
• Page Start: 1757
• Page End: 1766
• Publication Date: 2015-02-26
• Subjects: Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201451632
• Languages: English
• ISSNs: 0370-1972

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <sec id="pssb201451632-sec-0001" sec-type="section"> <p>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.</p> </sec> </abstract>