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A DFT prediction of two-dimensional MB 3 (M = V, Nb, and Ta) monolayers as excellent anode materials for lithium-ion batteries.
- Source :
-
RSC advances [RSC Adv] 2022 Oct 06; Vol. 12 (44), pp. 28525-28532. Date of Electronic Publication: 2022 Oct 06 (Print Publication: 2022). - Publication Year :
- 2022
-
Abstract
- Transition metal borides (MBenes) have recently drawn great attention due to their excellent electrochemical performance as anode materials for lithium-ion batteries (LIBs). Using the structural search code and first-principles calculations, we identify a group of the MB <subscript>3</subscript> monolayers (M = V, Nb and Ta) consisting of multiple MB <subscript>4</subscript> units interpenetrating with each other. The MB <subscript>3</subscript> monolayers with non-chemically active surfaces are stable and have metal-like conduction. As the anode materials for Li-ion storage, the low diffusion barrier, high theoretical capacity, and suitable average open circuit voltage indicate that the MB <subscript>3</subscript> monolayers have excellent electrochemical performance, due to the B <subscript>3</subscript> chain exposed on the surface improving the Li atoms' direct adsorption. In addition, the adsorbed Li-ions are in an ordered hierarchical arrangement and the substrate structure remains intact at room temperature, which ensures excellent cycling performance. This work provides a novel idea for designing high-performance anode materials for LIBs.<br />Competing Interests: There are no conflicts to declare.<br /> (This journal is © The Royal Society of Chemistry.)
Details
- Language :
- English
- ISSN :
- 2046-2069
- Volume :
- 12
- Issue :
- 44
- Database :
- MEDLINE
- Journal :
- RSC advances
- Publication Type :
- Academic Journal
- Accession number :
- 36320537
- Full Text :
- https://doi.org/10.1039/d2ra05111g