Amine adsorption studies on α-antimonide phosphorous monolayer – A first-principles outlook

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-05-10 DOI:10.1016/j.molliq.2025.127758

M. Vijay Balaji, V. Nagarajan, R. Chandiramouli

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Abstract

In the present study, we investigated the adsorption behaviour of dimethylamine (DMA) and trimethylamine (TMA) molecules on the surface of monolayer α-antimonide phosphorous (α-SbP) using the density functional theory method. At first, the structural firmness of α-SbP monolayer is verified with the support of formation energy and phonon-bands-maps. Using band structure and projected density-of-states spectrum, we studied the electronic properties of α-SbP monolayer. The calculated band gap value of α-SbP (1.013 eV) reveals its semiconducting nature which can be utilized for many applications including chemical nanosensors. Based on the most significant parameters such as adsorption energy, relative band gap changes, and Mulliken charge analysis we studied the adsorption behaviour of DMA and TMA on α-SbP. Besides, the scope of adsorption energy is found to be −0.281 eV to −0.514 eV which supports the weak van der Waals interaction (physisorption) between α-SbP and amine molecules. Furthermore, the results reveal that optimum charges are transferred from target pollutants to the top site of α-SbP, which leads to maximizing the sensing response. From the results, we propose that α-SbP monolayer can be effectively utilized for sensing DMA and TMA molecules in the air environment.

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α-锑化磷单层胺吸附研究-第一性原理展望

本研究采用密度泛函方法研究了二甲胺（DMA）和三甲胺（TMA）分子在单层α-锑化磷（α-SbP）表面的吸附行为。首先，利用地层能量和声子带图验证了α-SbP单层结构的坚固性。利用能带结构和投影态密度谱研究了α-SbP单层膜的电子性质。α-SbP的带隙值（1.013 eV）揭示了其半导体性质，可用于包括化学纳米传感器在内的许多应用。基于吸附能、相对带隙变化和Mulliken电荷分析等最重要的参数，研究了DMA和TMA在α-SbP上的吸附行为。吸附能范围为- 0.281 eV ~ - 0.514 eV，表明α-SbP与胺分子之间存在弱范德华相互作用（物理吸附）。此外，结果表明，最佳电荷从目标污染物转移到α-SbP的顶部位置，从而使传感响应最大化。由此，我们提出α-SbP单层可以有效地用于空气环境中DMA和TMA分子的传感。

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 Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.