Acid Stability and Demetalation of PGM-Free ORR Electrocatalyst Structures from Density Functional Theory: A Model for “Single-Atom Catalyst” Dissolution

Holby, Edward F.; Wang, Guofeng; Zelenay, Piotr

doi:10.1021/acscatal.0c02856

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Acid Stability and Demetalation of PGM-Free ORR Electrocatalyst Structures from Density Functional Theory: A Model for “Single-Atom Catalyst” Dissolution

Author(s): Edward F. Holby ¹ , Guofeng Wang ² , Piotr Zelenay ³

Publication date (Electronic): November 24 2020

Journal: ACS Catalysis

Publisher: American Chemical Society (ACS)

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Most cited references 72

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Generalized Gradient Approximation Made Simple

John P Perdew, Kieron Burke, Matthias Ernzerhof (1997)

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Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

G Kresse, J. Furthmüller (1996)

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

G Kresse, J. Furthmüller (1996)

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Author and article information

Contributors

Edward F. Holby: (View ORCID Profile)

Guofeng Wang: (View ORCID Profile)

Piotr Zelenay: (View ORCID Profile)

Journal

Title: ACS Catalysis

Abbreviated Title: ACS Catal.

Publisher: American Chemical Society (ACS)

ISSN (Print): 2155-5435

ISSN (Electronic): 2155-5435

Publication date Created: December 18 2020

Publication date (Electronic): November 24 2020

Publication date (Print): December 2020

Volume: 10

Issue: 24

Pages: 14527-14539

Affiliations

[1 ]Sigma Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States

[2 ]Department of Mechanical Engineering & Materials Science, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States

[3 ]Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States

Article

DOI: 10.1021/acscatal.0c02856

SO-VID: 672cd99c-cdf1-4f1c-8183-7c112f440818

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https://doi.org/10.15223/policy-029

https://doi.org/10.15223/policy-037

https://doi.org/10.15223/policy-045

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Acid Stability and Demetalation of PGM-Free ORR Electrocatalyst Structures from Density Functional Theory: A Model for “Single-Atom Catalyst” Dissolution

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Emerald: Sustainable Structures & Infrastructures

Most cited references 72

Generalized Gradient Approximation Made Simple

Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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