Adsorption of NO2, NO and CO on TM-loaded GaSe monolayers: A first-principles study

IF 5.4 2区化学 Q2 CHEMISTRY, PHYSICAL

Colloids and Surfaces A: Physicochemical and Engineering Aspects Pub Date : 2025-10-04 DOI:10.1016/j.colsurfa.2025.138547

Zhilei Xu , Hao Li , Chinweuba Michael Tochi , Zhongzhou Dong , Long Lin

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引用次数: 0

Abstract

Dynamic reconstruction of the coordination environments of different metal adsorption centers on material surfaces is particularly important for adsorption performance and response sensitivity. However, changes in the coordination environment help gas molecules to stabilize the adsorption process and remain unclear. Here, we use 3d (Sc, V, Mn, Co, Ni) transition metal doped GaSe monolayers for adsorption of CO, NO, and NO₂ to unveil the changes in adsorption capacity induced by the alteration of coordination environments by different transition metals. Through theoretical calculations, it was revealed that introducing transition metal (TM) elements into the adsorption processes of CO, NO, and NO₂ gas molecules enhances the electron transfer capability between the substrate material and gas molecules. This effect occurs because additional electrons can occupy the unfilled 3d orbitals of TM atoms, strengthening orbital coupling at the gas-substrate interface and thereby enhancing the adsorption capacity of the gas molecules.

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tm负载GaSe单层膜吸附NO2、NO和CO的第一性原理研究

材料表面不同金属吸附中心配位环境的动态重建对吸附性能和响应灵敏度尤为重要。然而，配位环境的变化有助于气体分子稳定吸附过程，目前尚不清楚。本文采用3d （Sc， V, Mn, Co, Ni）过渡金属掺杂的GaSe单层膜吸附Co， NO和NO2，揭示不同过渡金属改变配位环境导致的吸附能力变化。通过理论计算发现，在CO、NO和NO2气体分子的吸附过程中引入过渡金属（TM）元素，增强了衬底材料与气体分子之间的电子传递能力。这种效应的产生是因为额外的电子可以占据TM原子未填充的三维轨道，加强了气体-衬底界面的轨道耦合，从而增强了气体分子的吸附能力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Colloids and Surfaces A: Physicochemical and Engineering Aspects 化学-物理化学

CiteScore

8.70

自引率

9.60%

发文量

2421

审稿时长

56 days

期刊介绍： Colloids and Surfaces A: Physicochemical and Engineering Aspects is an international journal devoted to the science underlying applications of colloids and interfacial phenomena. The journal aims at publishing high quality research papers featuring new materials or new insights into the role of colloid and interface science in (for example) food, energy, minerals processing, pharmaceuticals or the environment.