{"title":"The removal of elemental aluminium and its ions using some heteroatom-decorated graphitic carbonitride nanosheets: a DFT study","authors":"Naghmeh Ali Kahi, Soudabeh Rezaei","doi":"10.1080/08927022.2024.2383719","DOIUrl":null,"url":null,"abstract":"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...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"1 1","pages":""},"PeriodicalIF":1.9000,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Molecular Simulation","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1080/08927022.2024.2383719","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
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...
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.
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