A first-principles study of gas molecule adsorption on borophene

Tingting Liu,Cairong Zhang,Jing Wang,Lihua Yuan,Yuhong Chen,Meiling Zhang,Jiajia Fan

doi:10.1063/1.5005959

Tingting Liu, Cairong Zhang + Show 5 more

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https://doi.org/10.1063/1.5005959

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Abstract

Borophene, a new two-dimensional material, was recently synthesized. The unique anisotropic structure and excellent properties of borophene have attracted considerable research interest. This paper presents a first-principles study of the adsorption of gas molecules (CO, CO2, NH3, NO, NO2 and CH4) on borophene. The adsorption configurations, adsorption energies and electronic properties of the gas molecules absorpted on borophene are determined, and the mechanisms of the interactions between the gas molecules and borophene are evaluated. We find that CO, CO2, NH3, NO and NO2 are chemisorbed on borophene, while CH4 is physisorbed on borophene. Furthermore, our calculation also indicate that CO and CO2 are chemisorbed on borophene with moderate adsorption energy and NO, NO2 and NH3 are chemisorbed on borophene via strong covalent bonds. Moreover, CO is found as an electron donor, while CO2 an electron acceptor. The chemisorption of CO and CO2 on borophene increases the electrical conductivity, so It seems that borophene has the potential to be used in high-sensitivity CO and CO2 gas sensors.

Highlights

With the rapid development in modern industrial technology, environmental pollution caused by harmful gases is becoming increasingly serious
Leenaerts et al.[5] used first-principles calculations to study the adsorption of H2O NH3 CO and NO on graphene and found that all the gases physisorbed on graphene, and only a weak charge transfer occurs between the small gas molecules and graphene
The calculated adsorption energies by density functional dispersion correction (DFT-D) method were larger than GGA functional conclusions, which are consistent with the conclusions that the GGA PBE functional may underestimate the adsorption energies and the density functional theory (DFT)-D methods could give a satisfied description of such van der waals interaction,[30,31] but the overall adsorption way has not changed

Summary

Introduction

With the rapid development in modern industrial technology, environmental pollution caused by harmful gases is becoming increasingly serious. Leenaerts et al.[5] used first-principles calculations to study the adsorption of H2O NH3 CO and NO on graphene and found that all the gases physisorbed on graphene, and only a weak charge transfer occurs between the small gas molecules and graphene. The adsorption of small gas molecules on MoS2, another 2D material, has been extensively studied;[6,7] the interactions between gas molecules and MoS2 were found to be weak, and the electronic properties of MoS2 did not change obviously after adsorption. A first-principles study of the adsorption of small gases molecule on the 2D material phosphorene[8,9] revealed that NO is chemisorbed on phosphorene, suggesting that phosphorene has potential applications in the detection of harmful gases. Xia et al.[10] studied the adsorption of gas

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