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T-BN nanosheets as High-capacity anode for Li- and Na-Ion Batteries: An ab initio study
Computational and Theoretical Chemistry ( IF 3.0 ) Pub Date : 2023-03-28 , DOI: 10.1016/j.comptc.2023.114105
Farzana Nazneen , Prianka Mondal , Naafis Ahnaf Shahed , Shamima Khanom , Md. Kamal Hossain , Farid Ahmed

An allotrope of graphene named T-graphene has been reported as a promising anode material for the development of the storage capacity of alkaline ion batteries (AIBs). Herein, by first-principles calculations, we have explored the anodic properties of the boron nitride analogue of T-graphene named T-BN. We demonstrate that T-BN hosts stable ion adsorption for both Li- and Na-ion with good structural features. We also found that T-BN has a small bandgap of 1.184 eV, which naturally reduces to zero as ions are adsorbed within the nanosheet. As a result, the theoretical storage capacities are as high as 959.95 mAh/g, and 719.97 mAh/g for Li and Na adsorbed T-BN, respectively, which are much higher than commercial graphite anode. We further show that T-BN has good electrical conductivity, whether it is before and after ion adsorption. Lastly, low open circuit values indicate the superiority of this material as an appealing anode for Li- and Na-ion storage batteries.



中文翻译:

T-BN 纳米片作为锂离子和钠离子电池的高容量阳极:从头算研究

一种名为T-石墨烯的石墨烯同素异形体已被报道为用于开发碱性离子电池 (AIB) 存储容量的有前途的阳极材料。在此,通过第一性原理计算,我们探索了T -石墨烯的氮化硼类似物T -BN 的阳极特性。我们证明T -BN 对锂离子和钠离子具有稳定的离子吸附,具有良好的结构特征。我们还发现T -BN 具有 1.184 eV 的小带隙,随着离子被吸附在纳米片内,带隙自然降低为零。因此,理论存储容量高达 959.95 mAh/g,Li 和 Na 吸附T的理论存储容量高达 719.97 mAh/g-BN,分别远高于商业石墨阳极。我们进一步表明,T -BN 具有良好的导电性,无论是在离子吸附前后。最后,低开路值表明这种材料作为锂离子和钠离子蓄电池的有吸引力的阳极的优越性。

更新日期:2023-04-01
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