First-Principles Study on the Selective Detection of Toxic Gases by 2D Monolayer PdS₂: Insight into Charge Transfer Dynamics and Alignment of Frontier Molecular Orbitals

Abstract

Detecting toxic gas molecules is of great significance for industry and public health. However, how to select and design highly sensitive and selective gas sensors has been a great challenge. In the present study, we explore the adsorption properties of monolayer PdS2 for the NH3, N2O, NO2, NO, CO, H2S, SO2, SO2F2, and SOF2 toxic gas molecules by first-principles calculations. By combined analyses of adsorption energy, adsorption distance, charge transfer, electronic structure, work function, and recovery time, the selectivity and sensitivity of the monolayer PdS2 to NO2, NO, and SO2 toxic gas molecules are identified. The adsorptions of NO2, NO, and SO2 lead to obvious changes of the electronic structure and charge transfer for the monolayer PdS2, which are further analyzed based on the frontier molecular orbitals theory. Additionally, NO adsorption effectively leads the work function of monolayer PdS2 to reduce by 17%, and the recovery time of the monolayer PdS2 sensor at room temperature is estimated to be considerably short for NO2, NO, and SO2 gases. The present study not only uncovered that the monolayer PdS2 can be used as a promising reusable sensing material featured with high selectivity and excellent sensitivity for environmentally hazardous gas molecules but also proposed a strategy for screening suitable sensing material by comparing the frontier molecular orbitals of the gas molecules with the band edges of the candidate adsorption materials, which will attract more attention from the wide audience working in the low-dimensional material system.

Theoretical Investigation of TiSiO4 Monolayer Membranes for Highly Selective H2S Detection from Hazardous Gas Mixtures

“…Gases with various concentrations and properties are ubiquitous. Some of the gases are hazardous and extremely poisonous to humans, and some other gases are critical as indicators of life and health. − In particular, H 2 S is a common industrial and environmental pollutant with colorless, flammable, and toxic properties that affects human health from a wide range of sources. Even a low concentration of H 2 S can damage the sense of smell in humans. , H 2 S mixed with air in an appropriate proportion will explode, and the combustion will produce toxic SO 2 gas. , Toxic gas hydrogen sulfide can be produced by oil refining, fuel cells, and the coal industry, which is often accompanied by H 2 , CH 4 , CO, SO 2 , and H 2 O gas mixtures .…”

“…Gases with various concentrations and properties are ubiquitous. Some of the gases are hazardous and extremely poisonous to humans, 1 and some other gases are critical as indicators of life and health. 2−5 In particular, H 2 S is a common industrial and environmental pollutant with colorless, flammable, and toxic properties that affects human health from a wide range of sources.…”

Unveiling the Chemical Underpinnings behind the Enhanced Adsorption Interaction of NO2 on MoS2, MoSe2, and MoTe2 Transition Metal Dichalcogenides

“…Notably, Zeng et al and Tang et al have specifically discussed the role of computational studies in this particular area and how they can contribute to a quantitative understanding of adsorption and the corresponding charge transfers. As a result, computational methods have been employed to model adsorption for a wide variety of molecules on various TMDs. ,− This includes investigations into the adsorption of NO 2 on MoS 2 , MoSe 2 , and MoTe 2 , as indicated in Table . Interestingly, upon closer examination, the computational results suggest distinct differences among these TMD sheets.…”