First-Principles Investigation on Delithiation Mechanisms in a Li-Rich Monoclinic Li2MoO3 Cathode Material for Li-Ion Batteries

• Published in: Inorganic chemistry Vol. 62; no. 35; pp. 14191 - 14206
• Main Authors: Augustine, Anu Maria, Sudarsanan, Vishnu, Ravindran, Ponniah
• Format: Journal Article
• Language: English
• Published: American Chemical Society 04.09.2023

Li2MoO3 is a promising cathode material for high-capacity Li-ion batteries. However, during cycling, migration of Mo to Li sites results in capacity fading. The present study analyzed structural, electronic, electrochemical, and mechanical characteristics of ordered monoclinic C2/m-Li2MoO3 and found...