DFT study of the adsorption behaviors of glycine, hystidine and phenylalanine amino acids on the novel Ag4 cluster modified BSe nanosheets: applications to bionanosensors

IF 3 4区工程技术 Q3 CHEMISTRY, PHYSICAL Adsorption Pub Date : 2025-01-20 DOI:10.1007/s10450-024-00573-5

Farag M. A. Altalbawy, Ali Fawzi Al-Hussainy, Suhas Ballal, Mekha Monsi, Chakshu Walia, G. V. Siva Prasad, Masar Almuttairi, Karar R. Al-Shami, Marwa Akram Nafea, Ahmed Mohsin Alsayah

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Abstract

In this work, we searched for the exclusive electronic and adsorption properties of Ag₄ cluster modified BSe based nanomaterials for the purpose of sensing glycine, hystidine and phenylalanine amino acids. Adsorption distances, band structures, difference in electron densities and interaction energies were calculated to understand the impact of amino acids adsorptions on the chemical reactivity of Ag cluster modified BSe nanostructures. Diverse configurations were inspected for the adsorption of amino acids to survey the effective bio interface through the interaction with diverse sites existing on the organic amino acid molecules. The interaction of all amino acids via O site was found to be critical for energetically favorable adsorption modes. The PDOS analysis also revealed the large interactions of the amino acids with the Ag cluster modified BSe nanosheets. Our theoretical DFT results suggested that Ag₄ cluster modified BSe nanostructures held great potential for practical applications in biomolecular sensing of amino acids.

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新型Ag4簇修饰BSe纳米片对甘氨酸、丁氨酸和苯丙氨酸的吸附行为的DFT研究：在生物纳米传感器中的应用

在这项工作中，我们寻找Ag4簇修饰的基于BSe的纳米材料的独家电子和吸附性能，以传感甘氨酸，胱氨酸和苯丙氨酸氨基酸。通过计算吸附距离、能带结构、电子密度差和相互作用能来了解氨基酸吸附对Ag簇修饰BSe纳米结构化学反应性的影响。考察不同构型对氨基酸的吸附，通过与有机氨基酸分子上不同位点的相互作用来考察有效的生物界面。所有氨基酸通过O位点的相互作用被发现是能量有利吸附模式的关键。PDOS分析还揭示了氨基酸与Ag簇修饰的BSe纳米片的大相互作用。我们的理论DFT结果表明，Ag4簇修饰的BSe纳米结构在氨基酸的生物分子传感方面具有很大的实际应用潜力。

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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.