Gold and platinum functionalized arsenene for the detection of CH3Cl and CH3Br: first-principles insights

IF 3 4区工程技术 Q3 CHEMISTRY, PHYSICAL Adsorption Pub Date : 2024-10-17 DOI:10.1007/s10450-024-00552-w

Muhammad Mushtaq, Zheng Chang, Muhammad Abdul Rauf Khan, Zhang Leilei, Ahmad I. Ayesh, Maitha D. El-Muraikhi, Norah Algethami, Md. Ferdous Rahman, M. Khalid Hossain

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引用次数: 0

Abstract

In this work adsorption of toxic CH₃X (X = Cl, Br) molecules was studied on pristine arsenene (p-As), single metal atom M (M = Au, Pt) doped arsenene (M-As), and AuPt-dimer decorated arsenene (AuPt-As) using first-principles calculations. The stability of M-As systems was determined with formation energy and molecular dynamics simulations. The electronic structure analysis revealed both M-As systems metallic. The adsorption process was analyzed using adsorption energy, adsorption height, charge transfer, change in electronic and magnetic properties, electron localized function (ELF) and work function. The results showed that CH₃X molecules are physically adsorbed on p-As and M-As. However, decorating arsenene with AuPt-dimer significantly improved the adsorption. Both molecules are chemically adsorbed on AuPt-As with adsorption energy of -0.64 and − 0.78 eV, respectively for CH₃Cl and CH₃Br. These findings predict the potential use of noble metal-based dimers decorated arsenene for the detection of toxic CH₃Cl and CH₃Br molecules.

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用于检测 CH3Cl 和 CH3Br 的金和铂功能化砷烯：第一原理见解

在这项研究中，利用第一原理计算研究了有毒 CH3X（X = Cl、Br）分子在原始砷烯（p-As）、单金属原子 M（M = Au、Pt）掺杂砷烯（M-As）和 AuPt-二聚体装饰砷烯（AuPt-As）上的吸附情况。通过形成能和分子动力学模拟确定了 M-As 系统的稳定性。电子结构分析表明这两种 M-As 系统都具有金属特性。利用吸附能、吸附高度、电荷转移、电子和磁性能变化、电子局域函数（ELF）和功函数分析了吸附过程。结果表明，CH3X 分子被物理吸附在 p-As 和 M-As 上。然而，用 AuPt 二聚体装饰砷烯能显著改善吸附效果。这些发现预示着用贵金属基二聚体装饰砷烯可用于检测有毒的 CH3Cl 和 CH3Br 分子。

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来源期刊

Adsorption 工程技术-工程：化工

CiteScore

8.10

自引率

3.00%

发文量

审稿时长

2.4 months

期刊介绍： The journal Adsorption provides authoritative information on adsorption and allied fields to scientists, engineers, and technologists throughout the world. The information takes the form of peer-reviewed articles, R&D notes, topical review papers, tutorial papers, book reviews, meeting announcements, and news. Coverage includes fundamental and practical aspects of adsorption: mathematics, thermodynamics, chemistry, and physics, as well as processes, applications, models engineering, and equipment design. Among the topics are Adsorbents: new materials, new synthesis techniques, characterization of structure and properties, and applications; Equilibria: novel theories or semi-empirical models, experimental data, and new measurement methods; Kinetics: new models, experimental data, and measurement methods. Processes: chemical, biochemical, environmental, and other applications, purification or bulk separation, fixed bed or moving bed systems, simulations, experiments, and design procedures.