First-principles comparative study of Cr migration in O3 and O/P hybrid-phased NaCrO2

Wei, Jialiang; Shaw, Leon; Chen, Wei

doi:10.1103/physrevmaterials.6.095403

First-principles comparative study of Cr migration in O3 and O/P hybrid-phased NaCrO2

Journal Article · Wed Sep 28 00:00:00 EDT 2022 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.6.095403· OSTI ID:1982845

Wei, Jialiang ^[1]; ^[1]; ^[1]

Illinois Institute of Technology, Chicago, IL (United States)

In layered Na transition-metal (TM) oxides, TM migration usually occurs at highly charged states and severely deteriorates the capacity and reversibility. Meanwhile, the formation of hybrid phases with the intergrowth of octahedral (O-type) and prismatic (P-type) Na layers also takes place at highly charged states. These hybrid phases are often more stable than simple O3 or P3 stackings. However, little is known about the mechanism and impact of TM migration in these hybrid phases. In this work, a comparative first-principles study is performed to understand the connections between structural changes and Cr migration in layered O3 and hybrid-phased NaCrO₂. After Cr migration, the hybrid-phased NaCrO₂ suffers from greater layer shrinkage than the O3 phase. Three factors affect the Cr migration energy E_mig: the Na concentration, local 3D configurations, and 2D in-plane geometries. Low Na concentrations and certain local 3D configurations facilitate the Cr migration. The Cr migration barriers in both O3 and hybrid-phased NaCrO₂ are positively correlated with the Cr E_mig. The Cr migration in 17 doped O3 and hybrid-phased NaCrO₂ is surveyed. In these doped NaCrO₂, a more uniform distribution of the Cr–O bond lengths usually suggests suppressed Cr migration. Optimal dopants for suppressing Cr migration are identified by considering E_mig for both Cr and the dopant. Finally, our comparative study on Cr migration in O3 and hybrid-phased NaCrO₂ reveals the significant role of hybrid-phased structures in the development of layered cathode materials.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1982845

Alternate ID(s):: OSTI ID: 1890011

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 9 Vol. 6; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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