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Computational discovery of superior vanadium niobates based cathode materials for next-generation all-solid-State lithium-ion battery applications
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Chakraborty, Tanmoy, Monserrat, Bartomeu, Tănase, Alexandru, Walton, Richard I. and Karasulu, Bora (2024) Computational discovery of superior vanadium niobates based cathode materials for next-generation all-solid-State lithium-ion battery applications. Journal of Materials Chemistry A . doi:10.1039/D3TA08096J ISSN 2050-7488. (In Press)
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Official URL: https://doi.org/10.1039/D3TA08096J
Abstract
All-solid-state lithium-ion batteries (ASSLIBs) are at the forefront of green and sustainable energy development research. One of the key challenges in the development of ASSLIBs for commercial applications is to find cathode materials that have high capacity, voltage and power density. Using a combination of first-principles calculations and various crystal structure prediction algorithms, we explore the LiVO2-Li3NbO4 pseudobinary tieline to identify novel stoichiometries with improved properties as cathode materials for ASSLIB applications. Based on more than 10,000 Density Functional Theory (DFT + U) calculations using crystal structures obtained from ab initio random structure searching (AIRSS), genetic algorithm, and configuration enumeration procedures, we predict five novel stoichiometries, Li23Nb7V2O32, Li10Nb3VO14, Li7Nb2VO10, Li11Nb3V2O16, Li4NbVO6, along with an experimentally known stoichiometry, Li5NbV2O8. All the novel stoichiometries are found to have cation-disordered rock-salt crystal structures and fall within 30 meV/atom from the convex hull of the parent compositions. These new phases are predicted to have superior properties compared to the current vanadium-niobates-based electrode materials, including a higher theoretical capacity, lower band gap, higher average Li intercalation voltage, minor volume change upon full Li delithiation, good mechanical & dynamical stability, improved Li- conduction activation barrier and high-temperature stability. Our results are anticipated to inspire further experiments to synthesise and test these specific vanadium-niobate-based materials for their actual performance as Li-ion cathode materials.
Item Type: | Journal Article | ||||||||||||||||||||||||
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Subjects: | Q Science > QD Chemistry T Technology > TK Electrical engineering. Electronics Nuclear engineering |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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Library of Congress Subject Headings (LCSH): | Lithium ion batteries, Lithium ion batteries -- Materials, Solid state batteries, Cathodes , Stoichiometry | ||||||||||||||||||||||||
Journal or Publication Title: | Journal of Materials Chemistry A | ||||||||||||||||||||||||
Publisher: | R S C Publications | ||||||||||||||||||||||||
ISSN: | 2050-7488 | ||||||||||||||||||||||||
Book Title: | Computational Discovery of Superior Vanadium Niobates-Based Cathode Materials for Next-Generation All-Solid-State Lithium-Ion Battery Applications | ||||||||||||||||||||||||
Official Date: | 2024 | ||||||||||||||||||||||||
Dates: |
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DOI: | 10.1039/D3TA08096J | ||||||||||||||||||||||||
Status: | Peer Reviewed | ||||||||||||||||||||||||
Publication Status: | In Press | ||||||||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||||||||
Date of first compliant deposit: | 5 February 2024 | ||||||||||||||||||||||||
Date of first compliant Open Access: | 6 February 2024 | ||||||||||||||||||||||||
RIOXX Funder/Project Grant: |
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