A first-principles study of B3O3 monolayer as potential anode materials for calcium-ion batteries

Anodic materials with fast kinetics and high capacity are prerequisites for improvement of calcium-ion batteries (CIBs). According to first-principles computations, unique calcium capacity was discovered for B 3 O 3 monolayer. Based on findings, Ca atoms can be adsorbed on B 3 O 3 surface, and the m...

Full description

Saved in:
Bibliographic Details
Published in:The Korean journal of chemical engineering 2023, 40(7), 280, pp.1633-1638
Main Authors: Kadhim, Mustafa M., Majdi, Ali, Hachim, Safa K., Abdullaha, Sallalh. Ahmed, Taban, Taleeb Zedan, Rheima, Ahmed Mahdi
Format: Article
Language:English
Subjects:
Anodes
Biotechnology
Boron oxides
Calcium ions
Catalysis
Chemistry
Chemistry and Materials Science
Diffusion barriers
Electrode materials
Energy
First principles
Industrial Chemistry/Chemical Engineering
Materials Science
Monolayers
화학공학
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Anodic materials with fast kinetics and high capacity are prerequisites for improvement of calcium-ion batteries (CIBs). According to first-principles computations, unique calcium capacity was discovered for B 3 O 3 monolayer. Based on findings, Ca atoms can be adsorbed on B 3 O 3 surface, and the most stable location is the top of the pore center of B 3 O 3 monolayer. Binding energy of B 3 O 3 monolayer is relatively high for Ca atoms. In addition, Ca atoms have been shown to more simple diffuse on B 3 O 3 surface, and lowest diffusion barrier was 65 meV. A more significant finding is that B 3 O 3 monolayer-based nanostructures possess a relatively large capacity of 616.05 mAh/g (as Ca .51 BO). These results are expected to support illumination mechanism of Ca storage in boron oxide materials with low-dimensional structures and pave the way for design of CIBs. Therefore, we can utilize the B 3 O 3 anode-based CIBs as alternatives to normal Ca-ion batteries.
ISSN:0256-1115
1975-7220
DOI:10.1007/s11814-023-1433-z