An Atomistic Study of Reactivity in Solid-State Electrolyte Interphase Formation for Li/Li7P3S11

Li, Bryant Y.; Karan, Vir; Kaplan, Aaron D.; Wen, Mingjian; Persson, Kristin A.

doi:10.1021/acs.jpcc.5c03589

An Atomistic Study of Reactivity in Solid-State Electrolyte Interphase Formation for Li/Li₇P₃S₁₁

Journal Article · Wed Sep 03 00:00:00 EDT 2025 · The Journal of Physical Chemistry C

DOI:https://doi.org/10.1021/acs.jpcc.5c03589· OSTI ID:2998199

^[1]; Karan, Vir ^[1]; ^[2]; Wen, Mingjian ^[2]; ^[3]

University of California, Berkeley, CA (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Lithium metal batteries offer superior volumetric and gravimetric specific capacities compared to those based on traditional graphite anodes. Although Lithium metal batteries offer superior volumetric and gravimetric specific capacities compared to those based on traditional graphite anodes. Although advancements in solid-state electrolytes address safety concerns, challenges remain, particularly regarding interphase formation in lithium metal anodes. This work presents a computational framework based on high-throughput first-principles density functional theory and machine-learning interatomic potentials (MLIPs) including automated iterative, active learning to enable robust computational exploration of interphase formation between lithium metal anodes and an inorganic solid-state electrolyte. As a demonstration, we apply the framework to a Li/Li₇P₃S₁₁ interface and find that it accurately identifies the experimentally observed, thermodynamically stable interphase products as well as their overall spatial arrangement within a heterogeneous, amorphous layered structure, with Li₂S domains of nanocrystallinity. Our simulations show two stages, a fast and slow diffusion reaction regime, that corroborate the relative phase formation rate of Li_xP, Li₂S, and Li₃P. Using the Onsager transport theory, we capture time-dependent ionic diffusion within the reacting interface, including cross-correlation effects. We found that cross-correlation effects between Li–P and P–S ionic motion significantly influence P-ion diffusion, making it highly sensitive to the local environment and potentially leading to “kinetic trapping” of Li–P phases. The passivation of the interface is shown as the ionic fluxes all approach zero, effectively halting interphase growth.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: National Energy Research Scientific Computing Center (NERSC); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2998199

Journal Information:: The Journal of Physical Chemistry C, Journal Name: The Journal of Physical Chemistry C Journal Issue: 36 Vol. 129; ISSN 1932-7455; ISSN 1932-7447

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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