journal article·2022-01-26Open access

Mechanistic Insight and Local Structure Evolution of NiPS3 upon Electrochemical Lithiation

Christopher Choi, David Ashby, You Rao, Elaf Anber, James L. Hart, Danielle Butts, Catrina Wilson, Emily Levin, Mitra Taheri, Maryam Ghazisaeidi, Bruce Dunn, Vicky Doan-Nguyen

Abstract

Transition metal phosphorus trisulfide materials have received considerable research interest since the 1980–1990s as they exhibit promising energy conversion and storage properties. However, the mechanistic insights into Li-ion storage in these materials are poorly understood to date. Here, we explore the lithiation of NiPS3 material by employing in situ pair-distribution function analysis, Monte Carlo molecular dynamics calculations, and a series of ex situ characterizations. Our findings elucidate complex ion insertion and storage dynamics around a layered polyanionic compound, which undergoes intercalation and conversion reactions in a sequential manner. This study of NiPS3 material exemplifies the Li-ion storage mechanism in transition metal phosphorus sulfide materials and provides insights into the challenges associated with achieving reliable, high-energy phosphorus trisulfide systems.
Source: openalex_inverted_index · Quality: baseline

Research context

OpenAlex topics: Advanced Battery Materials and Technologies · Advancements in Battery Materials · MXene and MAX Phase Materials

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Department of Materials Science and Engineering, University of California, Los Angeles, Los Angeles, California 90095, United States

Sandia National Laboratories, Livermore, California 94550, United States

Department of Materials Science and Engineering, The Ohio State University, Columbus, Ohio 43212, United States

Department of Materials Science & Engineering, Johns Hopkins University, 3400 N. Charles Street, Baltimore, Maryland 21218, United States

Department of Materials Science and Engineering, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, United States

Materials Department, University of California, Santa Barbara, Santa Barbara, California 93106, United States

Department of Mechanical and Aerospace Engineering, The Ohio State University, Columbus, Ohio 43212, United States

Funding

U.S. Department of Defense · Ohio State University · U.S. Department of Energy · Oak Ridge Associated Universities · National Science Foundation

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