Maher Ali Rusho, Abdulrahman T. Ahmed, Prakash Kanjariya, Suhas Ballal, Abhayveer Singh, S Supriya, Subhashree Ray, Muntadher Kadhum Sultan, Hassan Abdulhadi Jasim, Hamad M. Alkahtani
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引用次数: 0
Abstract
Calcium-ion batteries (CIBs) are gaining attention as a viable substitute for lithium-ion batteries (LIBs) because of their enhanced safety characteristics and economical nature. This study employed density functional theory computations to examine suitability of boron-doped carbon sheets (BCx, where x equals 2) as a desirable anode material for CIBs. BCx material possesses a significantly porous configuration and exhibits a stronger propensity for Ca-ions to bond to its vacant sites. Parameters such as diffusion energy barrier (DEB), theoretical specific capacity (TSC), open-circuit voltage (OCV), and partial density of states have been computed and subsequently analyzed and discussed. Furthermore, the developed anode material exhibited complete saturation with seven Ca-ions distributed across various active sites. This observation suggests a substantial TSC of 1359 mAh g−1 along with a minimal OCV of 0.39 V. Inclusion of a B2C4 ring, which exhibited a DEB of 0.15 eV, significantly enhanced mobility of Ca-ions. Consequently, BCx emerges as a viable candidate for anode material in CIBs, offering advantages such as prolonged cycle life, rapid charge–discharge rates, and its favorable attributes of low OCV and DEB. Additionally, its theoretical specific capacity value remains high, further contributing to its suitability for CIB applications.
钙离子电池(CIBs)作为锂离子电池(LIBs)的可行替代品,因其具有更高的安全性和经济性而备受关注。本研究采用密度泛函理论计算来检验硼掺杂碳片(BCx,其中x等于2)作为cib理想阳极材料的适用性。BCx材料具有明显的多孔结构,并表现出更强的钙离子与空位点结合的倾向。计算了扩散能势垒(DEB)、理论比容量(TSC)、开路电压(OCV)和态偏密度等参数,并对其进行了分析和讨论。此外,开发的阳极材料表现出完全饱和,七个钙离子分布在不同的活性位点。这一观察结果表明,TSC为1359 mAh g - 1, OCV最小值为0.39 V。B2C4环的DEB值为0.15 eV,显著提高了离子的迁移率。因此,BCx成为cib阳极材料的可行候选材料,具有循环寿命长、充放电速率快、低OCV和DEB等优点。此外,它的理论比容量值仍然很高,进一步提高了它在CIB应用中的适用性。
期刊介绍:
Ionics is publishing original results in the fields of science and technology of ionic motion. This includes theoretical, experimental and practical work on electrolytes, electrode, ionic/electronic interfaces, ionic transport aspects of corrosion, galvanic cells, e.g. for thermodynamic and kinetic studies, batteries, fuel cells, sensors and electrochromics. Fast solid ionic conductors are presently providing new opportunities in view of several advantages, in addition to conventional liquid electrolytes.