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The electronic and optical properties, gas sensor and NO removal application investigations of noble metal-adsorbed MoSi2N4 by Jing Xu; Yu Sun; Jia-min Zeng; Fu-chun Zhang; Wei-bin Zhang is a Engineering article available to read on EtoBox.

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In this paper, the electronic and optical properties, gas sensor behavior and photocatalytic nitric oxide (NO) removal applications of noble metal-adsorbed MoSi2N4 (NMs-MSN, NMs = Au, Ag, Cu, Pd and Pt) are investigated and screened based on first-principles calculations. The band gaps of MoSi2N4 decrease to different degrees after noble metals are adsorbed, especially when the band gap changes from intrinsic MoSi2N4 of 1.89 eV to Pd-MoSi2N4 of 1.59 eV. Based on density of states (DOS) analysis, new degenerate energy bands formed and combined with the valence band after Pd adsorbed, which resulted in a band gap decrease. The optical property calculations show that the light absorption range and coefficient of NMs-MSN significantly increase. Then, the sensor behaviors are investigated and screened based on the adsorption and recovery behaviors of gas molecules (including NO, CO, O2, CO2, NO2, H2O, H2S and NH3) on NMs-MSN. Based on the adsorption energy, recovery time and band gap changes after gas adsorption, it can be concluded that Ag-MSN is suitable for sensing SO2 molecules, that Au-MSN is suitable for sensing SO2, CO and O2 molecules, and that Pd-MSN is suitable for sensing N2,

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Author

Jing Xu; Yu Sun; Jia-min Zeng; Fu-chun Zhang; Wei-bin Zhang

Publisher

Elsevier BV

Published

2023

Language

EN

Field

Engineering (Physical Sciences)