A first-principles study of gas molecule adsorption on borophene

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.

Tunable Electronic and Optical Properties of 2D Monoelemental Materials Beyond Graphene for Promising Applications

“…Liu et al found that the borophene doped by different gas molecules (CO, CO 2 , NH 3 , NO, and NO 2 ) would increase its electrical conductivity. [209,210] Moreover, the linear-elastic constants, in-plane stiffness, and Poisson ratio of gallenene are enhanced by hydrogenation. [211] Both silicene and germanene, which go from pristine to one-side semihydrogenated and then to fully hydrogenated, are converted from metals to magnetic semiconductors and then to nonmagnetic indirect and direct semiconductors, respectively.…”

Adsorption of toxic gases on borophene: surface deformation links to chemisorptions

“…This material was found to have intriguing electronic properties such as spin gapless Dirac cone, rich band structure, and extraordinary mechanical and optical behavior, [11][12][13][14][15] which account for its potential in many practical applications. However, there has been a limited number of theoretical work on b 12 borophene for sensing applications, compared to the theoretically proposed buckled borophene, which received more attention [15][16][17][18][19] despite the lack of its empirical realization. Thus, to accurately explain or predict the sensing performance of borophene, it is essential to understand the adsorption behaviors of b 12 borophene.…”

Organolithium complex as a gas sensing material for oxides from ab initio calculations and molecular dynamics simulations

“…The NO 2 molecule gets adsorbed with 4.07 eV whereas SO 2 with 3.09 eV adsorption energy. From calculated adsorption energy values of all the gas molecules considered here, it is clear that all the gas molecules get chemisorbed on C 2 H 4 Li complex because adsorption energy of all gas molecule is higher than 0.2 eV and LiXO(X = C, N, and S) and LiXO 2 distance is less than 3.0 Å …”