C Additional Journal Information: Journal Volume: 121 Journal Issue: 15 Journal ID: ISSN 1932-7447 Publisher: American Chemical Society Country of Publication: United States Language: English Subject: 25 ENERGY = 4$$) surface due to hydrogen bonding. (LBNL), Berkeley, CA (United States) Sponsoring Org.: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V) OSTI Identifier: 1352891 Alternate Identifier(s): OSTI ID: 1379813 Grant/Contract Number: AC02-06CH11357 AC02-05CH11231 Resource Type: Accepted Manuscript Journal Name: Journal of Physical Chemistry. (ANL), Argonne, IL (United States) Lawrence Berkeley National Lab. Publication Date: Research Org.: Argonne National Lab. of Wisconsin, Madison, WI (United States) Energy Storage and Distributed Resources Division Chemical Sciences and Engineering Division These results give important insights into design criteria for the rational control of synthesis parameters as well as more » establish a foundation on which future mechanistic studies of NMC surface instabilities can be developed.
Furthermore, it was found that removing oxygen from the (012) surface was easier than from the (104) surface, suggesting a facet dependence on surface-oxygen vacancy formation.
Results indicate that intermediate spin Co 3+ ions lower the (104) surface energy. The most stable surfaces for stoichiometric NMC111 are predicted to be the nonpolar (10 4), the polar (012) and (001), and the reconstructed, polar (110) surfaces. Predicted particle shapes are compared with those of single crystal NMCs synthesized under different conditions. Herein, density functional theory (DFT) is employed to predict the stability of several low-index surfaces of Li(Ni 1/3 Mn 1/3 Co 1/3 )O 2 (NMC111) as a function of Li and O chemical potentials. However, sufficient knowledge on the atomic-scale processes governing these metrics in working cells is still lacking.
In particular, improved energy densities, longer cycle-life, and improved safety characteristics with respect to current technologies are needed. Layered Li(Ni 1- x-y Mn x Co y )O 2 (NMC) oxides are promising cathode materials capable of addressing some of the challenges associated with next-generation energy storage devices.
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