The adsorption behavior of toxic gases on transition metal (Mo, Nb, Sn) doped PdSe2 monolayer: A theory study

IF 5.7 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem Pub Date : 2025-11-01 Epub Date: 2025-10-14 DOI:10.1016/j.flatc.2025.100953

Zhenli Hao , Jiaxiang Du , Zhao Wang , Long Lin , Shunwei Xu

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Abstract

Developing gas sensors that possess both high sensitivity and excellent selectivity remains a challenge. Employing first-principles computational methods, our research systematically explored the adsorption performance and gas sensing mechanism of Nb, Mo, and Sn doped PdSe₂ monolayer films against SO₂, CO, NO₂, H₂S, NH₃. The doping results show that the doping of Mo and Nb significantly reduces the band gap to 0.66 eV, introduces impurity states near the Fermi level, enhances conductivity and forms chemical adsorption. Among them, Mo-PdSe₂ had the strongest adsorption of SO₂ and Nb-PdSe₂ had the best adsorption of NO₂, and there were obvious electron cloud overlap and orbital hybridization between them and gas molecules. Sn doping only slightly increased the adsorption energy, but it was still dominated by physical adsorption, and the adsorption capacity of NO₂ decreased. The recovery time calculation shows that Sn-PdSe₂ recovers faster for all kinds of gases, while the Mo/Nb doped system responds better to specific gases. This study provides a theoretical basis for the design of high-performance PdSe₂-based gas-sensing devices, and reveals that doped transition metals can effectively adjust their adsorption selectivity and electronic properties.

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有毒气体在过渡金属（Mo, Nb, Sn）掺杂PdSe2单层上的吸附行为：理论研究

开发既具有高灵敏度又具有优良选择性的气体传感器仍然是一个挑战。本研究采用第一性原理计算方法，系统探讨了Nb、Mo和Sn掺杂PdSe2单层膜对SO2、CO、NO2、H2S、NH3的吸附性能和气敏机理。结果表明，Mo和Nb的掺杂显著减小了带隙至0.66 eV，引入了费米能级附近的杂质态，提高了电导率，形成了化学吸附。其中Mo-PdSe2对SO2的吸附效果最强，Nb-PdSe2对NO2的吸附效果最好，与气体分子之间存在明显的电子云重叠和轨道杂化。锡掺杂只略微提高了吸附能，但仍以物理吸附为主，对NO2的吸附能力下降。恢复时间计算表明，Sn-PdSe2对各种气体的恢复更快，而Mo/Nb掺杂体系对特定气体的响应更好。该研究为设计高性能的pdse2基气敏器件提供了理论基础，并揭示了掺杂过渡金属可以有效调节其吸附选择性和电子性能。

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来源期刊

FlatChem Multiple-

CiteScore

8.40

自引率

6.50%

发文量

104

审稿时长

26 days

期刊介绍： FlatChem - Chemistry of Flat Materials, a new voice in the community, publishes original and significant, cutting-edge research related to the chemistry of graphene and related 2D & layered materials. The overall aim of the journal is to combine the chemistry and applications of these materials, where the submission of communications, full papers, and concepts should contain chemistry in a materials context, which can be both experimental and/or theoretical. In addition to original research articles, FlatChem also offers reviews, minireviews, highlights and perspectives on the future of this research area with the scientific leaders in fields related to Flat Materials. Topics of interest include, but are not limited to, the following: -Design, synthesis, applications and investigation of graphene, graphene related materials and other 2D & layered materials (for example Silicene, Germanene, Phosphorene, MXenes, Boron nitride, Transition metal dichalcogenides) -Characterization of these materials using all forms of spectroscopy and microscopy techniques -Chemical modification or functionalization and dispersion of these materials, as well as interactions with other materials -Exploring the surface chemistry of these materials for applications in: Sensors or detectors in electrochemical/Lab on a Chip devices, Composite materials, Membranes, Environment technology, Catalysis for energy storage and conversion (for example fuel cells, supercapacitors, batteries, hydrogen storage), Biomedical technology (drug delivery, biosensing, bioimaging)