Electric field effects in electrochemical CO2 reduction

Chen, Leanne D.; Urushihara, Makoto; Chan, Karen; Nørskov, Jens K.

doi:10.1021/acscatal.6b02299

Title: Electric field effects in electrochemical CO₂ reduction

Journal Article · Thu Sep 22 00:00:00 EDT 2016 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.6b02299· OSTI ID:1348228

Chen, Leanne D. ^[1]; Urushihara, Makoto ^[2]; Chan, Karen ^[1]; Nørskov, Jens K. ^[1]

Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Stanford Univ., Stanford, CA (United States); Mitsubishi Materials Corp., Ibaraki (Japan)

Electrochemical reduction of CO₂ has the potential to reduce greenhouse gas emissions while providing energy storage and producing chemical feedstocks. A mechanistic understanding of the process is crucial to the discovery of efficient catalysts, and an atomistic description of the electrochemical interface is a major challenge due to its complexity. Here, we examine the CO₂ → CO electrocatalytic pathway on Ag(111) using density functional theory (DFT) calculations and an explicit model of the electrochemical interface. We show that the electric field from solvated cations in the double layer and their corresponding image charges on the metal surface significantly stabilizes key intermediates—*CO₂ and *COOH. At the field-stabilized sites, the formation of *CO is rate-determining. We present a microkinetic model that incorporates field effects and electrochemical barriers from ab initio calculations. As a result, the computed polarization curves show reasonable agreement with experiment without fitting any parameters.

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

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

Grant/Contract Number:: SC0004993; AC02-76SF00515

OSTI ID:: 1348228

Journal Information:: ACS Catalysis, Vol. 6, Issue 10; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 354 works

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Lateral Adsorbate Interactions Inhibit HCOO ⁻ while Promoting CO Selectivity for CO ₂ Electrocatalysis on Silver Bohra, Divya; Ledezma‐Yanez, Isis; Li, Guanna Angewandte Chemie International Edition, Vol. 58, Issue 5 https://doi.org/10.1002/anie.201811667	journal	January 2019
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High Pressure Electrochemical Reduction of CO ₂ to Formic Acid/Formate: A Comparison between Bipolar Membranes and Cation Exchange Membranes Ramdin, Mahinder; Morrison, Andrew R. T.; de Groen, Mariette Industrial & Engineering Chemistry Research, Vol. 58, Issue 5 https://doi.org/10.1021/acs.iecr.8b04944	journal	January 2019

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Title: Electric field effects in electrochemical CO₂ reduction