First-principles investigation on the sensitivity of germanene/graphene heterostructure toward methane gas

Abstract

The adsorption behaviour of CH₄ molecule on a perfect, vacancy-defected, and doped germanene/graphene heterostructure was investigated using density functional theory (DFT). The CH₄ molecule was weakly adsorbed on the perfect substrate. The introduction of vacancies did not improve the activity of the germanene/graphene substrate, while doping atoms (B, N, S, V, Cr, and Ni) enhanced the adsorption stability of the CH₄ molecule. The enhancement by transition metal dopants was more obvious than that of non-metal atoms. Among them, the V atom doped system has the strongest adsorption capacity for CH₄ molecule. Compared with other studies, it was found that the adsorption capacity of V-VGe/G to CH₄ molecule was better than most materials. 

Density functional theory is used to study the adsorption of CH₄ molecule on perfect, vacancy-defected, and doping germanene/graphene heterostructures. The results show that the interaction between CH₄ molecule and substrate is significantly enhanced by the introduction of atomic dopants, and the ability of transition metal atoms for enhancing the adsorption of the systems is stronger than that of non-metal atoms.

GRAPHICAL ABSTRACT

KEYWORDS:

• Germanene/graphene heterostructure
• DFT
• adsorption
• CH4

Acknowledgments

Shilin Wu: Conceptualisation, Methodology, Software. Qingxiao Zhou: Data curation, Investigation. Weiwei Ju: Software, Data curation. Yajing Wang: Writing-original draft, Software. Yongliang Yong: Visualisation, Investigation. Xiaoyang Liu: Software, Validation. Jie Hou: Software.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work is supported by National Natural Science Foundation of China [NSFC, Grant Nos. 61874160 and 11604080], Natural Science Foundation of Henan [grant number 202300410125], the Key Science Foundation of Higher Education of Henan [22A140005], Program for Innovative Research Team (in Science and Technology) in University of Henan Province [22IRTSTHN012] and the Student Research Training Program of School of Physics and Engineering [grant number WLSRTP202201].