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

Nanoscale Research Letters (Sep 2018)

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

Hongbo Qin,
Chuang Feng,
Xinghe Luan,
Daoguo Yang

Affiliations

Hongbo Qin: School of Mechanical and Electronic Engineering, Guilin University of Electronic Technology
Chuang Feng: School of Mechanical and Electronic Engineering, Guilin University of Electronic Technology
Xinghe Luan: School of Mechanical and Electronic Engineering, Guilin University of Electronic Technology
Daoguo Yang: School of Mechanical and Electronic Engineering, Guilin University of Electronic Technology

DOI: https://doi.org/10.1186/s11671-018-2687-y
Journal volume & issue: Vol. 13, no. 1
pp. 1 – 7

Abstract

Read online

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.

Published in Nanoscale Research Letters

ISSN: 1931-7573 (Print); 1556-276X (Online)
Publisher: SpringerOpen
Country of publisher: United Kingdom
LCC subjects: Technology: Electrical engineering. Electronics. Nuclear engineering: Materials of engineering and construction. Mechanics of materials
Website: https://www.springer.com/journal/11671

About the journal

Abstract

Keywords