Adsorption Site Screening on a PGM-Free Electrocatalyst: Insights from Grand Canonical Density Functional Theory

Clary, Jacob M.; Vigil-Fowler, Derek

doi:10.1021/acs.jpcc.3c03498

Title: Adsorption Site Screening on a PGM-Free Electrocatalyst: Insights from Grand Canonical Density Functional Theory

Journal Article · 10 August 2023 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.3c03498 · OSTI ID:1994582

^[1]; Vigil-Fowler, Derek ^[1]

Materials, Chemical, and Computational Science Directorate, National Renewable Energy Laboratory, Golden, Colorado 80401, United States

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Hydrogen Fuel Cell Technologies Office (HFTO)

Grant/Contract Number:: AC36-08GO28308; EE0008076; EE0008417

OSTI ID:: 1994582

Report Number(s):: NREL/JA-2C00-84047

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 33 Vol. 127; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
FeN4@graphene
PGM-free catalyst
adsorbate screening
adsorption
adsorption energy
catalysts
density functional theory
electrical energy
energy
grand canonical density functional theory
joint density functional theory
ligands
oxygen reduction reaction
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Title: Adsorption Site Screening on a PGM-Free Electrocatalyst: Insights from Grand Canonical Density Functional Theory

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