Show/Hide Menu
Hide/Show Apps
anonymousUser
Logout
Türkçe
Türkçe
Search
Search
Login
Login
OpenMETU
OpenMETU
About
About
Açık Bilim Politikası
Açık Bilim Politikası
Frequently Asked Questions
Frequently Asked Questions
Browse
Browse
By Issue Date
By Issue Date
Authors
Authors
Titles
Titles
Subjects
Subjects
Communities & Collections
Communities & Collections
Application of first principles calculations to the design ofrechargeable Li batteries
Date
1997-05-01
Author
Ceder, Gerbrand
Aydınol, Mehmet Kadri
Kohan, Adrian
Metadata
Show full item record
This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
.
Item Usage Stats
1
views
0
downloads
Rechargeable Li batteries consist of an anode, electrolyte, and cathode. The cathode is typically an oxide that intercalates Li al very low chemical potential ensuring a large open-cell voltage for the battery. We show how first-principles pseudopotential calculations can be used to predict the intercalation voltage for these materials. By means of a series of computational experiments on virtual structures, we identify the parameters that are important in determining the intercalation voltage of a compound. We found that Li intercalation causes significant electron transfer to the oxygen ions in the structure. Results are presented for LiTiO2, LiVO2, LiMnO2, LiCoO2, LiNiO2, and LiZnO2.
Subject Keywords
Total-energy calculations
,
1st-principles calculation
,
Systems
URI
https://hdl.handle.net/11511/42215
Journal
Computational Materials Science
DOI
https://doi.org/10.1016/s0927-0256(97)00029-3
Collections
Department of Metallurgical and Materials Engineering, Article