A first principles study of BiSb monolayer: A novel gas sensor for robotic applications

IF 4.9 2区化学 Q2 CHEMISTRY, PHYSICAL Colloids and Surfaces A: Physicochemical and Engineering Aspects Pub Date : 2024-11-28 DOI:10.1016/j.colsurfa.2024.135852

Hongxiang Xue , Hao Sun , Hang Xiao , Pengkun Liu , Fuchun Sun , Zhongxue Gan

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Abstract

This study, based on density functional theory (DFT) and non-equilibrium Green's functions, systematically analyzes the structural stability and adsorption behavior of gases (CO, CO₂, NH₃, Cl₂, and CH₄) on BiSb monolayers, aiming to provide a theoretical foundation for environmental sensors in post-earthquake disaster relief robots. The optimal structures, electron density difference (EDD), electron localization function (ELF), density of states (DOS), band gap, and other adsorption properties of the adsorption systems were examined to elucidate the interactions between gas molecules and the BiSb monolayer. Theoretical results indicate that the adsorption process is exothermic, characterized by negative adsorption energy. Furthermore, the analysis shows that BiSb monolayers exhibit high selectivity for gas adsorption, the adsorption strength follows the order: Cl₂ > CO > NH₃ > CO₂ > CH₄. Theoretically, BiSb monolayers hold promise for developing novel gas sensors and adsorbents, applicable to real-time monitoring, search, and rescue operations in post-earthquake scenarios for robotic applications.

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BiSb单层的第一性原理研究：一种新型机器人气体传感器

本研究基于密度泛函理论（DFT）和非平衡格林函数，系统分析了BiSb单层材料的结构稳定性和气体（CO、CO2、NH3、Cl2和CH4）在其表面的吸附行为，旨在为灾后救援机器人环境传感器提供理论基础。研究了吸附体系的最佳结构、电子密度差（EDD）、电子定位函数（ELF）、态密度（DOS）、带隙和其他吸附性能，以阐明气体分子与BiSb单层之间的相互作用。理论结果表明，吸附过程为放热过程，吸附能为负。此外，分析表明，BiSb单层膜对气体的吸附具有较高的选择性，吸附强度依次为：Cl2 >；公司在NH3祝辞二氧化碳比;甲烷。从理论上讲，BiSb单层有望开发新型气体传感器和吸附剂，适用于地震后机器人场景中的实时监测、搜索和救援行动。

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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.