Insights into the Electrochemical Oxygen Evolution Reaction with ab Initio Calculations and Microkinetic Modeling: Beyond the Limiting Potential Volcano

Dickens, Colin F.; Kirk, Charlotte; Nørskov, Jens K.

doi:10.1021/acs.jpcc.9b03830

Title: Insights into the Electrochemical Oxygen Evolution Reaction with ab Initio Calculations and Microkinetic Modeling: Beyond the Limiting Potential Volcano

Journal Article · Fri Jul 12 00:00:00 EDT 2019 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.9b03830· OSTI ID:1560627

^[1]; Kirk, Charlotte ^[1]; Nørskov, Jens K. ^[2]

SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., CA (United States). SUNCAT Center for Interface Science and Catalysis
SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., CA (United States). SUNCAT Center for Interface Science and Catalysis; Technical Univ. of Denmark, Lyngby (Denmark). Dept. of Physics

Density functional theory calculations are potentially useful for both understanding the activity of experimentally tested catalysts and screening for new catalyst materials. For electrochemical oxygen evolution reaction (OER) catalysts, these analyses are usually performed considering only the thermodynamics of the reaction path, which typically consists of adsorbed OH*, O*, and OOH*. Scaling relationships between the stability of these intermediates lead to a limiting potential volcano whose optimum is constrained by the roughly constant offset between the binding energies of OH* and OOH*. In this work, we evaluate OER kinetics at rutile IrO₂, RuO₂, RhO₂, and PtO₂ surfaces by computing reaction barriers with an explicit model of the electrochemical interface. We conclude that the kinetics of proton transfer between oxygen atoms at the surface and in the electrolyte is facile and that O–O bond formation is most likely rate-determining in all cases. Combining these results with a microkinetic model and a scaling relationship for the OOH* formation barrier, we construct a new activity volcano whose optimum is similar to that of the limiting potential volcano for typical current densities. This kinetic volcano is also shown to agree reasonably well with experimental observations. Based on this analysis, we propose a more precise requirement for improving OER catalysts beyond the state of the art: the transition state for OOH* formation must be stabilized as opposed to the fully formed OOH* final state as has been previously presumed.

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Research Organization:: SLAC National Accelerator Lab., Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-76SF00515; SC0008685; DGE-114747; 9455

OSTI ID:: 1560627

Journal Information:: Journal of Physical Chemistry. C, Vol. 123, Issue 31; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 90 works

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