Influence of Defects and Surfaces on the Electrochemical Performance of MnO 2 Cathodes in Rechargeable Alkaline Zn/MnO 2 Batteries: A First-Principles Study

Paudel, Nirajan; Ale Magar, Birendra; Acharya, Krishna; Lambert, Timothy N.; Vasiliev, Igor

doi:10.1021/acsaem.3c03200

Title: Influence of Defects and Surfaces on the Electrochemical Performance of MnO ₂ Cathodes in Rechargeable Alkaline Zn/MnO ₂ Batteries: A First-Principles Study

Journal Article · 19 March 2024 · ACS Applied Energy Materials

DOI: https://doi.org/10.1021/acsaem.3c03200 · OSTI ID:2326117

Paudel, Nirajan; Ale Magar, Birendra; Acharya, Krishna;

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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Electricity (OE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: NA0003525

OSTI ID:: 2326117

Report Number(s):: SAND--2024-08358J

Journal Information:: ACS Applied Energy Materials, Journal Name: ACS Applied Energy Materials Journal Issue: 7 Vol. 7; ISSN 2574-0962

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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25 ENERGY STORAGE
ab initio
cathode material
crystal defects
density functional theory
energy storage
manganese dioxide
rechargeable alkaline batteries
surfaces

Title: Influence of Defects and Surfaces on the Electrochemical Performance of MnO 2 Cathodes in Rechargeable Alkaline Zn/MnO 2 Batteries: A First-Principles Study

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Title: Influence of Defects and Surfaces on the Electrochemical Performance of MnO ₂ Cathodes in Rechargeable Alkaline Zn/MnO ₂ Batteries: A First-Principles Study