The probability of application of various nanostructures of boron nitride as an anode material for Ca-ion battery: a DFT study
- Title
- The probability of application of various nanostructures of boron nitride as an anode material for Ca-ion battery: a DFT study
- Abstract
- Within this piece of research, the interaction of four nanostructures (a boron nitride nanotube (BNNT) and a boron nitride nanocone (BNNC)) with Ca2+ ion and Ca atom was investigated for obtaining the cell voltage for Ca-ion batteries (CIBs). The basis set 6-31G(d) and the theory level of ωB97XD were used to perform the FMO, geometry optimization, and total energy analyses. Based on the density functional theory (DFT) computations, the adhesion energy, Ead, between the nanostructures and the Ca2+ ion was in the order of BNNT > BNNC. Nonetheless, the BNNC had the highest Vcell. The change in Vcell of the MIBs was as follows: BNNC > BNNT. The current theoretical study demonstrated that Ca can be used in batteries as an anode because its Vcell is high. The results are evaluated according to charge transport and structural, energetic, as well as electronic characteristics and provide insights into building better anode materials with higher capacity for CIBs.
- Scientific Type
- غير معروف
- Journal volume
- Volume 26, Issue 8
- Collaboration type
- مشترك
- Publish Date
- July 25, 2024
- Participated Universities (Publication)
-
Alnoor University
- Scopus status
- In Scopus
- Scopus index year
- 2 024
- Scopus quarter
- 2
- Scopus citation score
- 3.200000048
- Clarivate status
- Not In Clarivate
- Pub. Med. status
- Not In PubMed
- Author (Publication)
- احمد إسماعيل صابر حميد
- Journal (Publication)
-
Journal of Nanoparticle Research
- Publisher (Publication)
-
Springer Nature
- ISSN
- 1388-0764
- Country (Publication)
-
Netherlands
- Country type
- عالمية
- College (Publication)
-
College of Dentistry
- Departement (Publication)
-
Department of Dentistry