Maher Ali Rusho, Abdulrahman T Ahmed, Ahmed Salman Jasim, Prakash Kanjariya, Asha Rajiv, Aman Shankhyan, Pushpa Negi Bhakuni, Hashim Elshafie
{"title":"A new type of two-dimensional carbon-based monolayers namely irida-graphene as an anode material for magnesium-ion batteries.","authors":"Maher Ali Rusho, Abdulrahman T Ahmed, Ahmed Salman Jasim, Prakash Kanjariya, Asha Rajiv, Aman Shankhyan, Pushpa Negi Bhakuni, Hashim Elshafie","doi":"10.1016/j.jmgm.2024.108934","DOIUrl":null,"url":null,"abstract":"<p><p>The DFT was employed to assess the ion-storage capability of an irida-graphene monolayer (IGM) in Mg-ion batteries (MIBs). The IGM had a mechanically stable structure. The IGM also exhibited great conductance based on the DOS calculations. The energy density of the IGM for MIBs was 3139.60 mWh g<sup>-1</sup> and its storage capacity was 1643.21 mAh g<sup>-1</sup>. Moreover, the Mg ions migrated easily across the IGM surface throughout cycle, as indicated by the increased rate of diffusion (1.58 x 10<sup>-5</sup> cm<sup>2</sup>s<sup>-1</sup>) and the small energy barrier (0.068 eV). In addition, the obtained OCV for MIBs was 0.18 V, which was in line with the requirements for commercial designing. The current theoretical study demonstrated the possibility of using the IGM as an electrode in future MIBs.</p>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"135 ","pages":"108934"},"PeriodicalIF":2.7000,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of molecular graphics & modelling","FirstCategoryId":"99","ListUrlMain":"https://doi.org/10.1016/j.jmgm.2024.108934","RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}
引用次数: 0
Abstract
The DFT was employed to assess the ion-storage capability of an irida-graphene monolayer (IGM) in Mg-ion batteries (MIBs). The IGM had a mechanically stable structure. The IGM also exhibited great conductance based on the DOS calculations. The energy density of the IGM for MIBs was 3139.60 mWh g-1 and its storage capacity was 1643.21 mAh g-1. Moreover, the Mg ions migrated easily across the IGM surface throughout cycle, as indicated by the increased rate of diffusion (1.58 x 10-5 cm2s-1) and the small energy barrier (0.068 eV). In addition, the obtained OCV for MIBs was 0.18 V, which was in line with the requirements for commercial designing. The current theoretical study demonstrated the possibility of using the IGM as an electrode in future MIBs.
期刊介绍：
The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design.
As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
