Theoretical investigation of Br2 and Cl2 detection by the pristine and Co-doped graphyne

Sagr Alamri,Ali A Rajhi,Mohammad Heravi

doi:10.1007/s11224-021-01867-y

Abstract

The Br2 and Cl2 interaction with the intrinsic and Co-doped graphyne nanosheets has been explored by density functional theory calculations. Two vertical and parallel configurations were identified for Br2 and Cl2 adsorption. Calculations showed that the adsorption of Br2 was stronger than Cl2 on the graphyne nanosheet. Neither Br2 nor Cl2 could make serious changes to the HOMO–LUMO gap (Eg) and electrical resistance of pristine sheet. By manipulating the structure of pristine graphyne by Co atom, its reactivity and sensitivity dramatically improved toward Br2 and Cl2 gases. Compared to the Cl2, the Br2 much more decreases the electrical resistance and Eg of the Co-doped graphyne (~ −40.25%). Thus, the Co-doped graphyne may selectively recognize the Br2 gas in the presence of Cl2. The computed recovery time value for Br2 from the surface of the Co-doped graphyne is 36.4 s, which shows that the graphyne, as a sensor, benefits from a short recovery time to detect Br2.

Highlights

Releasing toxic gases into the environment is a major problem, so many researchers are working to produce different sensors to detect these gases
The computed recovery time value for Br2 from the surface of the Codoped graphyne is 36.4 s, which shows that the graphyne, as a sensor, benefits from a short recovery time to detect Br2
The adsorption of Br2 and Cl2 gases on the surface of pristine graphyne, and Co@graphyne has been studied by DFT

Summary

Introduction

Releasing toxic gases into the environment is a major problem, so many researchers are working to produce different sensors to detect these gases. Bromine gas breathing causes problems such as headache, cough, dizziness, and respiratory problems and so on. It seems that finding a cheap, reliable, and simple method for detecting Cl2 and Br2 is important in many cases. Graphyne is one of the carbon allotropes which has been produced by Bughman et al [10] It contains carbon atoms with sp and sp hybridizations. The hexagons are connected together by triple carbon-carbon linkages (–C≡C–) These triple bonds are the main factor that distinguish graphyne from graphene. This distinction is due to the different optical and electronic properties. Wider band gap is observed in graphyne due to different kinds of C-C bonds

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Conclusion