Adsorption of butyric acid and butyl acetate on arsenaluminane nanosheets based on first-principles study

IF 3 4区工程技术 Q3 CHEMISTRY, PHYSICAL

Adsorption Pub Date : 2024-09-21 DOI:10.1007/s10450-024-00537-9

M. S. Jyothi, V. Nagarajan, R. Chandiramouli

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引用次数: 0

Abstract

Currently, there is a significant interest among researchers in elemental monolayer materials owing to their exceptional sensitivity, selectivity, and stability in detecting air pollutants. In the proposed study, the structural stability of bare arsenaluminane is validated through cohesive energy analysis. It is used to adsorb the sewer gas contaminants, which are butyric acid and butyl acetate. Subsequently, the electronic properties of arsenaluminane are examined using band structure analysis and projected density of states spectra. The calculated band gap of arsenaluminane is 1.408 eV (predicted using hybrid-GGA/B3LYP), indicating its semiconducting state. Notably, the adsorption characteristics of butyric acid and butyl acetate molecules on arsenaluminane were investigated by analysing adsorption energy, relative band gap changes, and Mulliken charge transfer. Specifically, the calculated adsorption energies fall within the physisorption regime and the Mulliken charge transfer ranges from 0.084 e to 0.598 e, suggesting that arsenaluminane behaves as a promising chemical sensor for detecting sewer gas molecules.

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基于第一原理研究的砷铝烷纳米片对丁酸和醋酸丁酯的吸附作用

目前，由于元素单层材料在检测空气污染物方面具有卓越的灵敏度、选择性和稳定性，研究人员对其产生了浓厚的兴趣。在本研究中，通过内聚能分析验证了裸砷铝烷的结构稳定性。它被用来吸附污水中的气体污染物，即丁酸和乙酸丁酯。随后，利用带状结构分析和投影态密度谱分析了砷铝烷的电子特性。计算得出的砷铝烷带隙为 1.408 eV（使用混合 GGA/B3LYP 预测），表明其处于半导体状态。值得注意的是，通过分析吸附能、相对带隙变化和 Mulliken 电荷转移，研究了丁酸和醋酸丁酯分子在砷铝烷上的吸附特性。具体而言，计算得出的吸附能在物理吸附范围内，而 Mulliken 电荷转移的范围在 0.084 e 至 0.598 e 之间，这表明砷铝烷有望成为检测下水道气体分子的化学传感器。

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

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.