Sensing attributes of ethylbenzene and methyl ethyl ketone vapours using novel β-arsenic nitride nanosheets based on first-principles study

IF 2.5 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Molecular Modeling Pub Date : 2025-08-20 DOI:10.1007/s00894-025-06449-x

R. Chandiramouli, A. Varshini, V. Nagarajan

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引用次数: 0

Abstract

Context

In this research study, we employed a novel group VA-VA two-dimensional material β-arsenic nitride (β-AsN) nanosheet to explore the adsorption behavior of ethylbenzene and methyl ethyl ketone using the density functional theory (DFT) method. Initially, the structural stability of the β-AsN is validated by formation energy and phonon band spectrum. With the influence of band structure and projected density of states (PDOS) spectrum, we investigated the electronic characteristics of β-AsN monolayer. The computed energy gap value of β-AsN is 3.427 eV, which shows its semiconducting nature, and it can be utilized for numerous applications, viz., chemical sensors, bio-sensors, and optoelectronic devices. Using the most significant factors, namely relative band gap variation, Mulliken charge transfer, and adsorption energy, the adsorption behavior of ethylbenzene and methyl ethyl ketone on β-AsN is studied. The adsorption energy range is observed to be (− 0.134 eV to − 0.820 eV), which confirms that a weak van der Waals force acts between the base material and pollutants. The overall outcomes claimed that the β-AsN can be efficiently utilized for detecting both ethylbenzene and methyl ethyl ketone molecules in the common air environment.

Methods

The electronic and structural properties of β-AsN monolayer are calculated using the Quantum ATK package. We used a hybrid generalized gradient approximation (GGA) level of theory and Becke-3-Lee–Yang–Parr (B3LYP) exchange–correlation functional during the calculation. Also, methyl ethyl ketone and ethylbenzene adsorption on β-AsN monolayer is analyzed using the DFT calculations by employing the empirical dispersion correction of Grimme (DFT-D3) owing to weak van der Waals interactions.

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基于第一性原理研究的新型β-氮化砷纳米片传感乙苯和甲基乙基酮蒸气属性

本研究采用一种新型的VA-VA二维材料β-氮化砷（β-AsN）纳米片，利用密度泛函理论（DFT）方法研究了其对乙苯和甲基乙基酮的吸附行为。首先，通过形成能和声子能带谱验证β-AsN的结构稳定性。在带结构和PDOS谱的影响下，研究了β-AsN单层的电子特性。计算出β-AsN的能隙值为3.427 eV，表明其具有半导体性质，可用于化学传感器、生物传感器、光电器件等众多应用领域。利用相对带隙变化、Mulliken电荷转移和吸附能等最重要的因素，研究了乙苯和甲基乙基酮在β-AsN上的吸附行为。吸附能范围为- 0.134 eV ~ - 0.820 eV，表明基材与污染物之间存在弱范德华力作用。总体结果表明，β-AsN可以有效地用于检测普通空气环境中的乙苯和甲基乙基酮分子。方法利用Quantum ATK软件包计算β-AsN单层的电子和结构性质。在计算过程中，我们使用了混合广义梯度近似（GGA）理论水平和Becke-3-Lee-Yang-Parr （B3LYP）交换相关泛函。此外，由于弱范德华相互作用，采用grime经验色散校正（DFT- d3），利用DFT计算分析了甲基乙基酮和乙苯在β-AsN单层上的吸附。

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

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.