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Title: Understanding cation effects in electrochemical CO 2 reduction

Abstract

Solid–liquid interface engineering has recently emerged as a promising technique to optimize the activity and product selectivity of the electrochemical reduction of CO 2. In particular, the cation identity and the interfacial electric field have been shown to have a particularly significant impact on the activity of desired products. Using a combination of theoretical and experimental investigations, we show the cation size and its resultant impact on the interfacial electric field to be the critical factor behind the ion specificity of electrochemical CO 2 reduction. We present a multi-scale modeling approach that combines size-modified Poisson–Boltzmann theory with ab initio simulations of field effects on critical reaction intermediates. The model shows an unprecedented quantitative agreement with experimental trends in cation effects on CO production on Ag, C 2 production on Cu, CO vibrational signatures on Pt and Cu as well as Au(111) single crystal experimental double layer capacitances. The insights obtained represent quantitative evidence for the impact of cations on the interfacial electric field. Lastly, we present design principles to increase the activity and selectivity of any field-sensitive electrochemical process based on the surface charging properties: the potential of zero charge, the ion size, and the double layer capacitance.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3];  [4]; ORCiD logo [5]; ORCiD logo [4]; ORCiD logo [6]
  1. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Technical Univ. of Denmark (Denmark)
  3. Univ. of California, Santa Barbara, CA (United States)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  5. Technical Univ. of Denmark (Denmark)
  6. Technical Univ. of Denmark, Kongens Lyngby (Denmark)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1576947
Alternate Identifier(s):
OSTI ID: 1542475
Grant/Contract Number:  
AC02-76SF00515; 9455; AC02-05CH11231; SC0004993
Resource Type:
Accepted Manuscript
Journal Name:
Energy & Environmental Science
Additional Journal Information:
Journal Volume: 12; Journal Issue: 10; Journal ID: ISSN 1754-5692
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Ringe, Stefan, Clark, Ezra L., Resasco, Joaquin, Walton, Amber, Seger, Brian, Bell, Alexis T., and Chan, Karen. Understanding cation effects in electrochemical CO2 reduction. United States: N. p., 2019. Web. doi:10.1039/c9ee01341e.
Ringe, Stefan, Clark, Ezra L., Resasco, Joaquin, Walton, Amber, Seger, Brian, Bell, Alexis T., & Chan, Karen. Understanding cation effects in electrochemical CO2 reduction. United States. doi:10.1039/c9ee01341e.
Ringe, Stefan, Clark, Ezra L., Resasco, Joaquin, Walton, Amber, Seger, Brian, Bell, Alexis T., and Chan, Karen. Wed . "Understanding cation effects in electrochemical CO2 reduction". United States. doi:10.1039/c9ee01341e.
@article{osti_1576947,
title = {Understanding cation effects in electrochemical CO2 reduction},
author = {Ringe, Stefan and Clark, Ezra L. and Resasco, Joaquin and Walton, Amber and Seger, Brian and Bell, Alexis T. and Chan, Karen},
abstractNote = {Solid–liquid interface engineering has recently emerged as a promising technique to optimize the activity and product selectivity of the electrochemical reduction of CO2. In particular, the cation identity and the interfacial electric field have been shown to have a particularly significant impact on the activity of desired products. Using a combination of theoretical and experimental investigations, we show the cation size and its resultant impact on the interfacial electric field to be the critical factor behind the ion specificity of electrochemical CO2 reduction. We present a multi-scale modeling approach that combines size-modified Poisson–Boltzmann theory with ab initio simulations of field effects on critical reaction intermediates. The model shows an unprecedented quantitative agreement with experimental trends in cation effects on CO production on Ag, C2 production on Cu, CO vibrational signatures on Pt and Cu as well as Au(111) single crystal experimental double layer capacitances. The insights obtained represent quantitative evidence for the impact of cations on the interfacial electric field. Lastly, we present design principles to increase the activity and selectivity of any field-sensitive electrochemical process based on the surface charging properties: the potential of zero charge, the ion size, and the double layer capacitance.},
doi = {10.1039/c9ee01341e},
journal = {Energy & Environmental Science},
number = 10,
volume = 12,
place = {United States},
year = {2019},
month = {7}
}

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Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT
journal, July 2016

  • Ringe, Stefan; Oberhofer, Harald; Hille, Christoph
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00435

Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)
journal, January 2016

  • Xiao, Hai; Cheng, Tao; Goddard, William A.
  • Journal of the American Chemical Society, Vol. 138, Issue 2
  • DOI: 10.1021/jacs.5b11390

Insight into the Microenvironments of the Metal–Ionic Liquid Interface during Electrochemical CO 2 Reduction
journal, January 2018


Promotion of the Oxidation of Carbon Monoxide at Stepped Platinum Single-Crystal Electrodes in Alkaline Media by Lithium and Beryllium Cations
journal, November 2010

  • Stoffelsma, Chantal; Rodriguez, Paramaconi; Garcia, Gonzalo
  • Journal of the American Chemical Society, Vol. 132, Issue 45
  • DOI: 10.1021/ja106389k

pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper
journal, January 2019