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Published on: March 19, 2019
First-principles investigation of adsorption behaviors of small molecules on penta-graphene
Hongbo Qin1, Chuang Feng2, Xinghe Luan2
1School 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.
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.
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