The Unified Electrochemical Band Diagram Framework: Understanding the Driving Forces of Materials Electrochemistry

Young, Matthias J.; Holder, Aaron M.; Musgrave, Charles B.

doi:10.1002/adfm.201803439

The Unified Electrochemical Band Diagram Framework: Understanding the Driving Forces of Materials Electrochemistry

Journal Article · Tue Aug 21 00:00:00 EDT 2018 · Advanced Functional Materials

DOI:https://doi.org/10.1002/adfm.201803439· OSTI ID:1470972

Young, Matthias J. ^[1]; Holder, Aaron M. ^[2]; ^[2]

Argonne National Lab. (ANL), Lemont, IL (United States)
Univ. of Colorado, Boulder, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)

Recent work that establishes a picture of the driving forces that govern material transformations and degradation in electrochemical environments to enable the ab initio design of electrochemical materials is highlighted. Select prototype systems are used to describe how the interplay between materials properties such as crystal field splitting, band edge energies, surface termination, material length scale, dielectric constant, and isoelectric point, and electrolyte properties such as pH and ion type, impacts electrochemical behavior - i.e., redox potentials, reaction enthalpies, reactivity, and decoupled ionic/electronic processes. Ab initio modeling of charged defects and intercalants within the grand canonical unified electrochemical band-diagram (UEB) framework is shown to enable the quantitative prediction of electrochemical materials behavior. UEB combines electrochemical theory, charged defect theory, and band diagram descriptions and can be used both for materials discovery and development. First, a pedagogical description of the UEB framework is presented, and then the application of this framework to reveal mechanisms for high rate electronic charge storage in cation incorporated α.-MnO₂ and λ-MnO₂, high desalination efficiency of thin-film NaMn₄O₈, and the flat charge/discharge profile of FePO₄is reviewed. Finally, new prospects for the application of the UEB framework to electrolyte design, interfacial engineering, and catalysis are suggested.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Fuel Cell Technologies Program (EE-3F); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-06CH11357; AC36-08GO28308; EE0008088

OSTI ID:: 1470972

Alternate ID(s):: OSTI ID: 1465894
OSTI ID: 1487143

Report Number(s):: NREL/JA--5K00-72374

Journal Information:: Advanced Functional Materials, Journal Name: Advanced Functional Materials Journal Issue: 41 Vol. 28; ISSN 1616-301X

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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The importance of nonlinear fluid response in joint density-functional theory studies of battery systems Gunceler, Deniz; Letchworth-Weaver, Kendra; Sundararaman, Ravishankar arXiv https://doi.org/10.48550/arxiv.1301.6189	text	January 2013
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Discovery of Anion Insertion Electrochemistry in Layered Hydroxide Nanomaterials Young, Matthias J.; Kiryutina, Tatyana; Bedford, Nicholas M. Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-39052-1	journal	February 2019

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