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