Deciphering Distinct Overpotential-Dependent Pathways for Electrochemical CO2 Reduction Catalyzed by an Iron–Terpyridine Complex

Loipersberger, Matthias; Derrick, Jeffrey S.; Chang, Christopher J.; Head-Gordon, Martin

doi:10.1021/acs.inorgchem.2c00279

Deciphering Distinct Overpotential-Dependent Pathways for Electrochemical CO₂ Reduction Catalyzed by an Iron–Terpyridine Complex

Journal Article · Fri Apr 22 00:00:00 EDT 2022 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.2c00279· OSTI ID:1963442

^[1]; Derrick, Jeffrey S. ^[2]; ^[2]; ^[2]

Univ. of California, Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

[Fe(tpyPY2Me)]²⁺ ([Fe]²⁺) is a homogeneous electrocatalyst for converting CO₂ into CO featuring low overpotentials of <100 mV, near-unity selectivity, and high activity with turnover frequencies faster than 100 000 s^-1. To identify the origins of its exceptional performance and inform future catalyst design, we report a combined computational and experimental study that establishes two distinct mechanistic pathways for electrochemical CO₂ reduction catalyzed by [Fe]²⁺ as a function of applied overpotential. Electrochemical data shows the formation of two catalytic regimes at low (η_TOF/2 of 160 mV) and high (η_TOF/2 of 590 mV) overpotential plateaus. We propose that at low overpotentials [Fe]²⁺ undergoes a two-electron reduction, two-proton-transfer mechanism (electrochemical-electrochemical-chemical-chemical, EECC), where turnover occurs through the dicationic iron complex, [Fe]²⁺. Computational analysis supports the importance of the singlet ground-state electronic structure for CO₂ binding and that the rate-limiting step is the second protonation in this low-overpotential regime. When more negative potentials are applied, an additional electron-transfer event occurs through either a stepwise or proton-coupled electron-transfer (PCET) pathway, enabling catalytic turnover from the monocationic iron complex ([Fe]⁺) via an electrochemical-chemical-electrochemical-chemical (ECEC) mechanism. Comparison of experimental kinetic data obtained from variable controlled potential electrolysis (CPE) experiments with direct product detection with calculated rates obtained from the energetic span model supports the PCET pathway as the most likely mechanism. Moreover, we build upon this mechanistic understanding to propose the design of an improved ligand framework that is predicted to stabilize the key transition states identified in our study and explore their electronic structures using an energy decomposition analysis. Finally, taken together, this work highlights the value of synergistic computational/experimental approaches to decipher mechanisms of new electrocatalysts and direct the rational design of improved platforms.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1963442

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 18 Vol. 61; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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ligands
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Deciphering Distinct Overpotential-Dependent Pathways for Electrochemical CO2 Reduction Catalyzed by an Iron–Terpyridine Complex

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Deciphering Distinct Overpotential-Dependent Pathways for Electrochemical CO₂ Reduction Catalyzed by an Iron–Terpyridine Complex