AI Article Synopsis
- - Transition metal chalcogenides (MoTe and WTe) show potential as anode materials for calcium ion batteries (CIBs) due to their structural stability and efficient calcium ion diffusion, analyzed through density functional theory.
- - The density of states indicates metallic behavior during the calcification process, with voltage ranges for CaMoTe and CaWTe being 1.53-0.45 V and 1.48-0.41 V, respectively.
- - Using Material Studio 8.0 and the CASTEP module, the study highlights how compressive strain enhances calcium diffusion in these materials, suggesting they are promising candidates for CIB electrodes.
Article Abstract
Context: Transition metal chalcogenides are excellent anode materials for calcium ion batteries (CIBs). In this study, the structural stability, electronic structure, and diffusion barrier of bulk XTe (X = Mo, W) were studied by first-principles calculations within the framework of density functional theory. The density of states analysis shows the metal behavior of XTe (X = Mo, W) during calcification. The voltage ranges of CaMoTe and CaWTe are 1.53-0.45 V and 1.48-0.41 V (y = 0-5), respectively. The diffusion barrier of Ca through XTe indicates that the compressive strain promotes the diffusion of calcium through XTe. XTe is considered to be a promising electrode material for CIBs.
Methods: In this paper, the transition metal chalcogenides model is constructed by Material Studio 8.0, and the first-principles calculation is carried out by CASTEP module.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1007/s00894-024-05829-z | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!