Electric field effects in electrochemical CO2 reduction
Abstract
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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1348228
- Grant/Contract Number:
- SC0004993; AC02-76SF00515
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Catalysis
- Additional Journal Information:
- Journal Volume: 6; Journal Issue: 10; Journal ID: ISSN 2155-5435
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 54 ENVIRONMENTAL SCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; CO2 reduction; density functional theory; field effects
Citation Formats
Chen, Leanne D., Urushihara, Makoto, Chan, Karen, and Nørskov, Jens K. Electric field effects in electrochemical CO2 reduction. United States: N. p., 2016.
Web. doi:10.1021/acscatal.6b02299.
Chen, Leanne D., Urushihara, Makoto, Chan, Karen, & Nørskov, Jens K. Electric field effects in electrochemical CO2 reduction. United States. https://doi.org/10.1021/acscatal.6b02299
Chen, Leanne D., Urushihara, Makoto, Chan, Karen, and Nørskov, Jens K. Thu .
"Electric field effects in electrochemical CO2 reduction". United States. https://doi.org/10.1021/acscatal.6b02299. https://www.osti.gov/servlets/purl/1348228.
@article{osti_1348228,
title = {Electric field effects in electrochemical CO2 reduction},
author = {Chen, Leanne D. and Urushihara, Makoto and Chan, Karen and Nørskov, Jens K.},
abstractNote = {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.},
doi = {10.1021/acscatal.6b02299},
journal = {ACS Catalysis},
number = 10,
volume = 6,
place = {United States},
year = {Thu Sep 22 00:00:00 EDT 2016},
month = {Thu Sep 22 00:00:00 EDT 2016}
}
Web of Science
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