Unknown

Dataset Information

0

LiNbO3 and LiTaO3 Coating Effects on the Interface of the LiCoO2 Cathode: A DFT Study of Li-Ion Transport.

ABSTRACT: In solid-state batteries, the interface between cathodes and solid electrolytes is crucial and coating layers play a vital role. LiNbO3 has been known as a promising coating material, whereas recent studies showed its degradation via releasing oxygen and lithium during cycling. This computational study addresses the elucidation of essential characteristics of the coating materials by examining LiNbO3 and its counterpart LiTaO3 interfaces to a representative layered cathode, LiCoO2. Employing the interface CALYPSO method, we constructed explicit models of both coatings on LiCoO2. Our findings indicate that LiTaO3 offers easier Li+ migration at the interface due to the smaller difference in Li adiabatic potential at the interface, whereas LiNbO3 more effectively suppresses oxygen activity at high delithiation states via lowering the O 2p states. This comparative analysis provides essential insights into optimizing coating materials for improved battery performance.

SUBMITTER: Zhou Z 

PROVIDER: S-EPMC11331435 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature

Json Xml
altmetric image

Publications

LiNbO<sub>3</sub> and LiTaO<sub>3</sub> Coating Effects on the Interface of the LiCoO<sub>2</sub> Cathode: A DFT Study of Li-Ion Transport.

Zhou Zizhen Z   Luong Huu Duc HD   Gao Bo B   Momma Toshiyuki T   Tateyama Yoshitaka Y  

ACS applied materials & interfaces 20240805 32

In solid-state batteries, the interface between cathodes and solid electrolytes is crucial and coating layers play a vital role. LiNbO<sub>3</sub> has been known as a promising coating material, whereas recent studies showed its degradation via releasing oxygen and lithium during cycling. This computational study addresses the elucidation of essential characteristics of the coating materials by examining LiNbO<sub>3</sub> and its counterpart LiTaO<sub>3</sub> interfaces to a representative layer  ...[more]

Similar Datasets

Unknown Local Electric-Field-Driven Fast Li Diffusion Kinetics at the Piezoelectric LiTaO<sub>3</sub> Modified Li-Rich Cathode-Electrolyte Interphase.
| S-EPMC7001634 | biostudies-literature
Unknown Improved Electrochemical Performance of Li-Rich Cathode Materials via Spinel Li<sub>2</sub>MoO<sub>4</sub> Coating.
| S-EPMC10456268 | biostudies-literature
Unknown Enhanced Cycling and Rate Capability by Epitaxially Matched Conductive Cubic TiO Coating on LiCoO<sub>2</sub> Cathode Films.
| S-EPMC8153391 | biostudies-literature
Unknown Direct surface coating of high voltage LiCoO<sub>2</sub> cathode with P(VDF-HFP) based gel polymer electrolyte.
| S-EPMC9055184 | biostudies-literature
Unknown Mesoporous TiO<sub>2</sub> coating on carbon-sulfur cathode for high capacity Li-sulfur battery.
| S-EPMC9079043 | biostudies-literature
Unknown Li<sub>7</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub>-co-LiNbO<sub>3</sub> Surface Modification Improves the Interface Stability between Cathode and Sulfide Solid-State Electrolyte in All-Solid-State Batteries.
| S-EPMC9967944 | biostudies-literature
Unknown Quantifying redox heterogeneity in single-crystalline LiCoO<sub>2</sub> cathode particles.
| S-EPMC7285691 | biostudies-literature
Unknown Investigation of the structure and performance of Li[Li<sub>0.13</sub>Ni<sub>0.305</sub>Mn<sub>0.565</sub>]O<sub>2</sub> Li-rich cathode materials derived from eco-friendly and simple coating techniques.
| S-EPMC9049165 | biostudies-literature
Unknown First-Principles Study on the Interplay of Strain and State-of-Charge with Li-Ion Diffusion in the Battery Cathode Material LiCoO<sub>2</sub>.
| S-EPMC10685353 | biostudies-literature
Unknown Atomistic Simulation Informs Interface Engineering of Nanoscale LiCoO<sub>2</sub>.
| S-EPMC9476657 | biostudies-literature