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

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.

SUBMITTER: Qin H

PROVIDER: S-EPMC6120855 | biostudies-other | 2018 Sep

REPOSITORIES: biostudies-other

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

Qin Hongbo H Feng Chuang C Luan Xinghe X Yang Daoguo D

Nanoscale research letters 20180903 1

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 transfe ...[more]

PMID: 30178213

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