S. M. Hasan, Milon, Md. Rakib Hossain, Md. Kamal Hossain, F. Ahmed, Md. Abul Hossain
{"title":"Hexagonal boron cluster as an anode material for divalent-ion (Ca2+) storage: A theoretical study","authors":"S. M. Hasan, Milon, Md. Rakib Hossain, Md. Kamal Hossain, F. Ahmed, Md. Abul Hossain","doi":"10.1109/R10-HTC.2017.8288948","DOIUrl":null,"url":null,"abstract":"There has been always a persistent search for creating cheaper and efficient energy storage devices. After its discovery Li+ ion storage device has become the most preferred choice due to its high energy density. However, an ion storage device that can use Ca<sup>2</sup>+ ions instead of Li+ ions, will be much cheaper owing to the higher abundance of calcium. Realizing the need for developing novel ion storage devices, present study aims to investigate hexagonal boron (B<inf>6</inf>) cluster's ability to store divalent Ca<sup>2+</sup> ions. The calculated values of adsorption energies show that Ca<sup>2</sup>+ ions are well adsorbed in B<inf>6</inf> cluster and it reaches the maximum storage capacity when two ions are adsorbed into it with bi-pyramidal shape. We have used density functional theory (DFT) for our investigations. Both CaB<inf>6</inf> and Ca<inf>2</inf>B<inf>6</inf> have high specific capacities, with theoretical values 826 mAh/g and 1653 mAh/g respectively. Open circuit voltages (OCV) of the CaB<inf>6</inf> and Ca<inf>2</inf>B<inf>6</inf> are found to be 3.755 V and 2.993 V respectively.","PeriodicalId":411099,"journal":{"name":"2017 IEEE Region 10 Humanitarian Technology Conference (R10-HTC)","volume":"1 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2017-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"2017 IEEE Region 10 Humanitarian Technology Conference (R10-HTC)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/R10-HTC.2017.8288948","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
There has been always a persistent search for creating cheaper and efficient energy storage devices. After its discovery Li+ ion storage device has become the most preferred choice due to its high energy density. However, an ion storage device that can use Ca2+ ions instead of Li+ ions, will be much cheaper owing to the higher abundance of calcium. Realizing the need for developing novel ion storage devices, present study aims to investigate hexagonal boron (B6) cluster's ability to store divalent Ca2+ ions. The calculated values of adsorption energies show that Ca2+ ions are well adsorbed in B6 cluster and it reaches the maximum storage capacity when two ions are adsorbed into it with bi-pyramidal shape. We have used density functional theory (DFT) for our investigations. Both CaB6 and Ca2B6 have high specific capacities, with theoretical values 826 mAh/g and 1653 mAh/g respectively. Open circuit voltages (OCV) of the CaB6 and Ca2B6 are found to be 3.755 V and 2.993 V respectively.