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Study on the adsorption characteristics of transition metal (Fe, Co) modified monolayer TaS2 based on first principles on harmful gases in poultry house environment

Abstract

The harmful gases produced in poultry houses are primarily NH3, H2S, CO, and CO2, which not only increase the risk of respiratory diseases and negatively impact poultry production performance, but also cause some harm to culturists. In this paper, the adsorption behavior of four hazardous gases on the surface of transition metal Fe and Co modified monolayer TaS2 materials was investigated based on the first principles, and adsorbed systems are analyzed in terms of adsorption energy, charge transfer, density of states, charge density difference, electron localization function, sensitivity, and recovery time. The effect of spin-orbit coupling spin-orbit coupling (SOC) on the TaS2 system is also investigated. The results show that doping TaS2 with Fe and Co atoms improved the adsorption capacity of intrinsic TaS2 for NH3, H2S, and CO, but did not significantly improve the adsorption capacity for CO2 gas. The sensitivity and recovery time demonstrates that Fe-TaS2 monolayers can be used as adsorbents for NH3, H2S, and CO, while Co-TaS2 monolayers can be used as adsorbents for NH3 and CO, as well as a detection sensor for H2S gas.

Authors

Xiu R; Zhu S; Li S; Hu X; Tian D

Journal

Materials Today Communications, Vol. 37, ,

Publisher

Elsevier

Publication Date

December 1, 2023

DOI

10.1016/j.mtcomm.2023.107114

ISSN

2352-4928

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