利用一些杂原子装饰的石墨碳氮化合物纳米片去除元素铝及其离子：一项 DFT 研究

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL

Molecular Simulation Pub Date : 2024-08-12 DOI:10.1080/08927022.2024.2383719

Naghmeh Ali Kahi, Soudabeh Rezaei

引用次数: 0

摘要

在这项工作中，我们研究了利用一些掺杂杂原子的石墨晶体吸附和去除环境中金属铝（Al (0)）和铝（III）离子的可能性。

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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The removal of elemental aluminium and its ions using some heteroatom-decorated graphitic carbonitride nanosheets: a DFT study

In this work, we have investigated the possibility of adsorption and removal of both metallic aluminium (Al (0)) and Al (III) ions from the environment by applying some heteroatom-doped graphitic c...

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来源期刊

Molecular Simulation 化学-物理：原子、分子和化学物理

CiteScore

3.80

自引率

9.50%

发文量

128

审稿时长

3.1 months

期刊介绍： Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation. Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.