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Lithium‐Ion Batteries: Discovery of an Unexpected Metal Dissolution of Thin‐Coated Cathode Particles and Its Theoretical Explanation (Adv. Theory Simul. 5/2020)
Author(s) -
He Yufang,
Pham Hiep,
Gao Yan,
Patel Rajankumar L.,
Sarkar Susmita,
Liang Xinhua,
Park Jonghyun
Publication year - 2020
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.202070011
Subject(s) - dissolution , coating , materials science , cathode , lithium (medication) , layer (electronics) , ion , deposition (geology) , density functional theory , manganese , metal , population , chemical engineering , nanotechnology , computational chemistry , metallurgy , chemistry , organic chemistry , medicine , paleontology , demography , endocrinology , sediment , sociology , engineering , biology
It is believed that a thin coating layer deposited via atomic‐layer deposition onto lithium‐ion battery active material particles can prevent the metal dissolution degradation. However, in article number 22, Jonghyun Park and co‐workers observe that while an Al 2 O 3 coating can prevent dissolution a CeO 2 coating intensifies it. They employ first‐principles calculations by calculating the manganese vacancy formation energy, crystal orbital overlap population (COOP) analysis, Mn–O bond length, and projected density of state (PDOS) analysis.