Cu or Rh-doped InSe monolayers for acid rain gas detection and capture: Insights from first-principles calculations

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-05-16 DOI:10.1016/j.comptc.2025.115281

Xiao-Qian Lin , Xin Zhang , Ming-Ling Sun , Peng-Bin Pan , Yuan-Gen Yao

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引用次数: 0

Abstract

Acid rain gases, such as nitric oxide (NO), nitrogen dioxide (NO₂), sulfur dioxide (SO₂), and sulfur trioxide (SO₃), pose serious environmental and health risks, highlighting the urgent need for efficient materials for their detection and capture. In this study, the gas sensing and adsorption properties of Cu- or Rh-doped InSe monolayers were systematically investigated using first-principles calculations. The results demonstrate that Cu doping significantly enhances the gas sensing sensitivity of InSe, particularly toward NO₂, SO₂, and SO₃, and maintains high sensitivity even at elevated temperatures. However, the prolonged recovery times of Cu-doped InSe limit its potential for real-time sensing, making it more suitable for gas scavenging applications. In contrast, Rh doping results in much stronger gas adsorption and ultra-long recovery times, rendering Rh-doped InSe a promising candidate for long-term gas capture and storage. Pristine InSe, with its weak interactions and low sensitivity, is unsuitable for gas sensing or scavenging. Overall, Cu-doped InSe is promising for gas detection, while Rh-doped InSe is better suited for long-term pollutant removal. These findings provide valuable insights for the design of multifunctional two-dimensional materials for environmental monitoring and pollutant control.

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用于酸雨气体检测和捕获的铜或铑掺杂铟硒单层：来自第一性原理计算的见解

酸雨气体，如一氧化氮（NO）、二氧化氮（NO2）、二氧化硫（SO2）和三氧化硫（SO3），会造成严重的环境和健康风险，因此迫切需要高效的检测和捕获材料。在本研究中，采用第一性原理计算系统地研究了Cu或rh掺杂的InSe单层的气敏和吸附性能。结果表明，Cu掺杂显著提高了InSe的气敏灵敏度，特别是对NO2、SO2和SO3的气敏灵敏度，即使在高温下也能保持较高的灵敏度。然而，cu掺杂InSe的长恢复时间限制了其实时传感的潜力，使其更适合气体清除应用。相比之下，Rh掺杂导致更强的气体吸附和超长的回收时间，使得Rh掺杂的InSe成为长期气体捕获和储存的有希望的候选者。原始InSe由于其弱相互作用和低灵敏度，不适合用于气体传感或清除。总体而言，cu掺杂的InSe在气体检测方面很有前景，而rh掺杂的InSe更适合长期去除污染物。这些发现为设计用于环境监测和污染物控制的多功能二维材料提供了有价值的见解。

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

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.