First-principles investigation of adsorption behaviors of small molecules on penta-graphene

Hongbo Qin; Chuang Feng; Xinghe Luan; Daoguo Yang

doi:10.1186/s11671-018-2687-y

First-principles investigation of adsorption behaviors of small molecules on penta-graphene

Nanoscale Res Lett. 2018 Sep 3;13(1):264. doi: 10.1186/s11671-018-2687-y.

Authors

Hongbo Qin¹, Chuang Feng², Xinghe Luan², Daoguo Yang³

Affiliations

¹ School of Mechanical and Electronic Engineering, Guilin University of Electronic Technology, No. 1, Jinji Road, Guilin, 541004, People's Republic of China. qinhb@guet.edu.cn.
² School of Mechanical and Electronic Engineering, Guilin University of Electronic Technology, No. 1, Jinji Road, Guilin, 541004, People's Republic of China.
³ School of Mechanical and Electronic Engineering, Guilin University of Electronic Technology, No. 1, Jinji Road, Guilin, 541004, People's Republic of China. d.g.yang@guet.edu.cn.

Abstract

The gas-adsorption behaviors of small molecules CO, H₂O, H₂S, NH₃, SO₂, and NO on pristine penta-graphene (PG) were investigated using first-principles calculations to explore their potential for use as advanced gas-sensing materials. Results show that, except for CO, H₂O, H₂S, NH₃, and SO₂ are physically adsorbed on the surface of penta-graphene with considerable adsorption energy and moderate charge transfer, while NO is prone to be chemically adsorbed on the surface of penta-graphene. Moreover, the electronic properties of PG can be effectively modified after H₂O, H₂S, NH₃, SO₂, and NO are adsorbed, and penta-graphene has potential for using in gas sensors via the charge-transfer mechanism.

Keywords: Adsorption behavior; First principles; Gas molecule; Gas sensing; Penta-graphene.

Abstract

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