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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...

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Principais autores: Hongbo Qin, Chuang Feng, Xinghe Luan, Daoguo Yang
Format: Artigo
Sprog:Inglês
Udgivet: SpringerOpen 2018-09-01
Serier:Nanoscale Research Letters
Fag:
Penta-graphene
Gas molecule
Adsorption behavior
Gas sensing
First principles
Online adgang:http://link.springer.com/article/10.1186/s11671-018-2687-y
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