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Title: DFT modelling of explicit solid–solid interfaces in batteries: methods and challenges

Abstract

Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. By contrast, DFT modelling of explicit interfaces in batteries arguably lacks universally adopted methodology and needs further conceptual development. In this paper, we focus on solid–solid interfaces, which are ubiquitous not just in all-solid state batteries; liquid-electrolyte-based batteries often rely on thin, solid passivating films on electrode surfaces to function. We use metal anode calculations to illustrate that explicit interface models are critical for elucidating contact potentials, electric fields at interfaces, and kinetic stability with respect to parasitic reactions. The examples emphasize three key challenges: (1) the “dirty” nature of most battery electrode surfaces; (2) voltage calibration and control; and (3) the fact that interfacial structures are governed by kinetics, not thermodynamics. To meet these challenges, developing new computational techniques and importing insights from other electrochemical disciplines will be beneficial.

Authors:
ORCiD logo [1]
  1. Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Nanostructures for Electrical Energy Storage (NEES); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1601267
Alternate Identifier(s):
OSTI ID: 1600842
Report Number(s):
SAND-2020-1867J
Journal ID: ISSN 1463-9076; 683885
Grant/Contract Number:  
AC04-94AL85000; SC0001160; DESC0001160
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP
Additional Journal Information:
Journal Volume: 22; Journal Issue: 19; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE

Citation Formats

Leung, Kevin. DFT modelling of explicit solid–solid interfaces in batteries: methods and challenges. United States: N. p., 2020. Web. https://doi.org/10.1039/C9CP06485K.
Leung, Kevin. DFT modelling of explicit solid–solid interfaces in batteries: methods and challenges. United States. https://doi.org/10.1039/C9CP06485K
Leung, Kevin. Tue . "DFT modelling of explicit solid–solid interfaces in batteries: methods and challenges". United States. https://doi.org/10.1039/C9CP06485K. https://www.osti.gov/servlets/purl/1601267.
@article{osti_1601267,
title = {DFT modelling of explicit solid–solid interfaces in batteries: methods and challenges},
author = {Leung, Kevin},
abstractNote = {Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. By contrast, DFT modelling of explicit interfaces in batteries arguably lacks universally adopted methodology and needs further conceptual development. In this paper, we focus on solid–solid interfaces, which are ubiquitous not just in all-solid state batteries; liquid-electrolyte-based batteries often rely on thin, solid passivating films on electrode surfaces to function. We use metal anode calculations to illustrate that explicit interface models are critical for elucidating contact potentials, electric fields at interfaces, and kinetic stability with respect to parasitic reactions. The examples emphasize three key challenges: (1) the “dirty” nature of most battery electrode surfaces; (2) voltage calibration and control; and (3) the fact that interfacial structures are governed by kinetics, not thermodynamics. To meet these challenges, developing new computational techniques and importing insights from other electrochemical disciplines will be beneficial.},
doi = {10.1039/C9CP06485K},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 19,
volume = 22,
place = {United States},
year = {2020},
month = {2}
}

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