First-principles study of the heavy metals adsorption on SnS2 and Janus monolayers

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-03-15 DOI:10.1016/j.chemphys.2025.112701

Xiaoyu Zhu , Chi Liu , Tao Shen , Xin Liu , Feifei Sun , Yue Feng

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引用次数: 0

Abstract

Heavy metal contamination in water bodies caused serious threats to health and ecosystems, necessitating adsorbing materials for rapid decrease in heavy metals. Therefore, we have conducted a first-principles study on the rapid decrease of heavy metals (Hg, As, Pb) by SnXS (X = S, O, Se) monolayer. Compared with SnS₂, Janus structure SnXS (X = O, Se) narrows the band gap, and increases the electronic interactions between SnXS (X = O, Se) and heavy metals (Hg, As, Pb), thus exhibiting excellent adsorption capacity. In detail, the minimum increase in adsorption capabilities for SnOS and SnSeS are 67.6 % and 27.2 %, respectively. Moreover, the optical properties indicate that at the wavelength of 1550 nm, the refractive indexes of SnSeS reduced after adsorbing As and Pb. Similarly, at the wavelength of 1310 nm, the refractive index of SnOS reduced after adsorbing Hg. Hence, SnXS (X = O, Se) shows a prominent refractive index change characteristic, which has the potential as a functional nanomaterial in the field of optical fiber heavy metal ion detection.

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.