当前位置: X-MOL 学术Appl. Surf. Sci. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Adsorption of habitat and industry-relevant molecules on the MoSi2N4 monolayer
Applied Surface Science ( IF 6.3 ) Pub Date : 2021-06-21 , DOI: 10.1016/j.apsusc.2021.150326
A. Bafekry , M. Faraji , M.M. Fadlallah , A. Abdolahzadeh Ziabari , A. Bagheri Khatibani , S.A.H. Feghhi , M. Ghergherehchi , D. Gogova

The adsorption of various environmental gas molecules, including H2, N2, CO, CO2, O2, NO, NO2, SO2 H2O, H2S, NH3 and CH4, on the surface of the recently synthesized two dimensional MoSi2N4 (MSN) monolayer has been investigated by means of spin-polarized first-principles calculations. The most stable adsorption configuration, adsorption energy, and charge transfer have been computed. Due to the weak interaction between molecules studied with the MSN monolayer surface, the adsorption energy is small and does not yield any significant distortion of the MSN lattice, i.e., the interaction between the molecules and MSN monolayer surface is physisorption. We find that all molecules are physisorbed on the MSM surface with small charge transfer, acting as either charge acceptors or donors. The MSN monolayer is a semiconductor with an indirect band gap of 1.79 eV. Our theoretical estimations reveal that upon adsorption of H2, N2, CO, CO2, NO, H2O, H2S, NH3 and CH4 molecules, the semiconducting character of MSN monolayer is preserved and the band gap value is decreased to ~1.5 eV. However, the electronic properties of the MSN monolayer can be significantly altered by adsorption of O2, NO and SO2, and a spin polarization with magnetic moments of 2, 1, 2 μB, respectively, can be introduced. Furthermore, we demonstrate that the band gap and the magnetic moment of adsorbed MSN monolayer can be significantly modulated by the concentration of NO and SO2 molecules. As the concentration of NO2 molecule increases, the magnetic moment increase from 1 μB to 2 and 3 μB. In the case of the SO2 molecule with increasing of concentration, the band gap decreases from 1.2 eV to 1.1 and 0.9 eV. Obviously, our theoretical studies indicate that MSN monolayer-based sensor has a high application potential for O2, NO, NO2 and SO2 detection.



中文翻译:

栖息地和工业相关分子在 MoSi 2 N 4单层上的吸附

各种环境气体分子,包括H 2、N 2、CO、CO 2、O 2、NO、NO 2、SO 2 H 2 O、H 2 S、NH 3和CH 4,在最近的表面上的吸附合成二维 MoSi 2 N 4(MSN) 单层已经通过自旋极化第一性原理计算进行了研究。已计算出最稳定的吸附构型、吸附能和电荷转移。由于所研究的分子与 MSN 单层表面的相互作用较弱,吸附能很小并且不会产生任何明显的 MSN 晶格畸变,即分子与 MSN 单层表面之间的相互作用是物理吸附。我们发现所有分子都以小的电荷转移物理吸附在 MSM 表面,充当电荷受体或供体。MSN 单层是一种间接带隙为 1.79 eV 的半导体。我们的理论估计表明,在吸附 H 2、N 2、CO、CO 2、NO、H2 O、H 2 S、NH 3和CH 4分子,保留了MSN单层的半导体特性,带隙值降低到~1.5 电子伏特。然而,MSN 单层的电子特性可以通过吸附 O 2、NO 和 SO 2以及磁矩为 2, 1, 2 的自旋极化而显着改变μ,分别可以介绍。此外,我们证明了吸附的 MSN 单层的带隙和磁矩可以通过 NO 和 SO 2分子的浓度显着调节。随着 NO 2分子浓度的增加,磁矩从 1μ 到 2 和 3 μ. 在 SO 2分子随着浓度增加的情况下,带隙从 1.2 eV 减小到 1.1 和 0.9 eV。显然,我们的理论研究表明,基于MSN 单层的传感器在O 2、NO、NO 2和SO 2检测方面具有很高的应用潜力。

更新日期:2021-06-24
down
wechat
bug