{"title":"A theoretical approach on adsorption and detection of Ni and Co ions by applying the B3S monolayer","authors":"Wilian Marcelo Bravo Morocho, Riyadh Abdulkareem, Sabrean Farhan Jawad, Mandeep Kaur, Anmar Ghanim Taki, Abdulkareem Mahdy, Manmeet Singh, Salima B. Alsaadi, Ahmed Elawady","doi":"10.1007/s11224-024-02407-0","DOIUrl":null,"url":null,"abstract":"<div><p>In this work, we have investigated the possibility of using the B<sub>3</sub>S Monolayer for sensing and adsorption of the metallic forms Ni and Co atoms and their ions from the environment. The results of the density functional theory (DFT) studies show that the B<sub>3</sub>S layer is able to selectively detect the presence of Co (III) as well as Ni (III) with clear electronic signals (compared to all other species). Moreover, this nanolayer could detect each of the considered species with good signals. However, it might not recognize the difference between Co (0) and Ni (0). In addition, the outcomes of the adsorption energy computations confirm that adsorption of all ionic and atomic forms of Ni as well as Co species are spontaneous and irreversible, while by increasing the charge of these two elements, the adsorption energy release will enhance.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 3","pages":"825 - 834"},"PeriodicalIF":2.1000,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11224-024-02407-0","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
In this work, we have investigated the possibility of using the B3S Monolayer for sensing and adsorption of the metallic forms Ni and Co atoms and their ions from the environment. The results of the density functional theory (DFT) studies show that the B3S layer is able to selectively detect the presence of Co (III) as well as Ni (III) with clear electronic signals (compared to all other species). Moreover, this nanolayer could detect each of the considered species with good signals. However, it might not recognize the difference between Co (0) and Ni (0). In addition, the outcomes of the adsorption energy computations confirm that adsorption of all ionic and atomic forms of Ni as well as Co species are spontaneous and irreversible, while by increasing the charge of these two elements, the adsorption energy release will enhance.
期刊介绍：
Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry.
We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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