A theoretical approach on the removal of elemental Cu and Cu (I) ions applying the g-C3N4S, g-C3N4O, g-C3N4N, and g-C3N4 nanosheets

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2024-10-18 DOI:10.1016/j.comptc.2024.114917

Farag M.A. Altalbawy , Safaa Mustafa Hameed , M.M. Rekha , Anurag Mishra , Shilpa Sharma , G.V. Siva Prasad , Iman Samir Alalaq , Ayadh Al-khalidi , Ahmed Ali Mtasher , Fadeel F. Seed

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Abstract

In this project, the possibility of removal of copper (elemental Cu (0) and Cu (I) ion) from the environment by applying some heteroatom decorated graphitic carbonitride (g-C₃N₄) nanosheets has been investigated. Due to the recent reports about the toxicity of Cu overload and its intervention in a wide range of health problems such as Wilson’s disease (Cu overload), elimination of this element from the environment is important (in view of medicinal chemistry and health science). Thus, this research has focused on the investigations that are related to the possibility of removal of Cu ions from the environment (applying the g-C₃N₄ nanosheet and its derivatives). The results have shown that the g-C₃N₄N is the strongest nanosheet for adsorption and removal of both Cu (0) atom, and Cu (I) ion. In addition, in view of sensing abilities, the results have indicated that the best sensor (having the ability of recognition of Cu (0) atom from Cu (I) ion, is C₃N₄O.

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利用 g-C3N4S、g-C3N4O、g-C3N4N 和 g-C3N4 纳米片去除元素铜和铜 (I) 离子的理论方法

在该项目中，研究人员利用一些杂原子装饰的石墨碳氮化物（g-C3N4）纳米片，研究了从环境中去除铜（元素 Cu (0) 和 Cu (I) 离子）的可能性。由于最近有关铜超载的毒性及其在威尔逊氏病（铜超载）等多种健康问题中的干预作用的报道，从环境中消除这种元素非常重要（从药物化学和健康科学的角度来看）。因此，本研究重点研究了从环境中去除铜离子的可能性（应用 g-C3N4 纳米片及其衍生物）。结果表明，g-C3N4N 是吸附和去除 Cu (0) 原子和 Cu (I) 离子最强的纳米片。此外，在传感能力方面，结果表明 C3N4O 是最好的传感器（具有识别 Cu (0) 原子和 Cu (I) 离子的能力）。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.