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Title: Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction

Abstract

Electrolyte properties in general and electrolyte ions in particular have been shown to have significant effects on the kinetics of electrochemical CO2 and CO reduction at metal electrodes, but these effects have not yet been fully understood. Here, we investigate the effects of cations at the aqueous electrolyte–Cu(211) interface on adsorbate binding energies and the electrolyte structure using density functional theory (DFT). Charging the interface via explicit Na+ has systematic effects on adsorbate–electrolyte interactions and conformations. We describe specific local adsorbate–ion interactions, including direct alkali ion–adsorbate coordination and hydrogen bonding via ion-coordinated water molecules. The relative importance of these specific interactions and purely electrostatic field–adsorbate interactions is investigated by comparing the DFT-calculated ion effects to those predicted by purely electrostatic models of the interface and the adsorbates. We find that the trend in ion effects among different adsorbates at constant surface charge density is well explained by a purely electrostatic interaction model. The binding energy of OCCHO is found to depend strongly on the surface charge density as well as the spatial distribution of ions at constant surface charge density. These effects are also explained by a purely electrostatic local electrostatic field–adsorbate model. This indicates that alkali ion effects canmore » be mainly attributed to purely electrostatic field interactions and that the local field at ion-stabilized active sites can depend significantly on both the overall charge density and on the spatial distribution of ions at constant charge density. This work provides new insight on alkali ion effects on a variety of adsorbates relevant to the CO2 and CO reduction reactions by describing specific local ion–adsorbate interactions, systematic changes in adsorbate–electrolyte interactions induced by explicit surface charge, and comparisons of the calculated effects on binding energies to simple electrostatic field–adsorbate models to explain trends among various adsorbates and at varying surface charge densities and supercell configurations.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [3]
+ Show Author Affiliations
  1. SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., CA (United States)
  2. DGIST, Daegu (South Korea)
  3. Technical Univ. of Denmark, Lyngby (Denmark)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); USDOD
OSTI Identifier:
1769343
Grant/Contract Number:  
AC02-76SF00515; DGE-114747; 9455; SC0004993; FG02-97ER25308
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 124; Journal Issue: 45; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; electrostatics; adsorption; electrical properties; ions; surface charge

Citation Formats

Ludwig, Thomas, Gauthier, Joseph A., Dickens, Colin F., Brown, Kristopher S., Ringe, Stefan, Chan, Karen, and Nørskov, Jens K. Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction. United States: N. p., 2020. Web. doi:10.1021/acs.jpcc.0c07004.
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Ludwig, Thomas, Gauthier, Joseph A., Dickens, Colin F., Brown, Kristopher S., Ringe, Stefan, Chan, Karen, & Nørskov, Jens K. Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction. United States. https://doi.org/10.1021/acs.jpcc.0c07004
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Ludwig, Thomas, Gauthier, Joseph A., Dickens, Colin F., Brown, Kristopher S., Ringe, Stefan, Chan, Karen, and Nørskov, Jens K. Tue . "Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction". United States. https://doi.org/10.1021/acs.jpcc.0c07004. https://www.osti.gov/servlets/purl/1769343.
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@article{osti_1769343,
title = {Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction},
author = {Ludwig, Thomas and Gauthier, Joseph A. and Dickens, Colin F. and Brown, Kristopher S. and Ringe, Stefan and Chan, Karen and Nørskov, Jens K.},
abstractNote = {Electrolyte properties in general and electrolyte ions in particular have been shown to have significant effects on the kinetics of electrochemical CO2 and CO reduction at metal electrodes, but these effects have not yet been fully understood. Here, we investigate the effects of cations at the aqueous electrolyte–Cu(211) interface on adsorbate binding energies and the electrolyte structure using density functional theory (DFT). Charging the interface via explicit Na+ has systematic effects on adsorbate–electrolyte interactions and conformations. We describe specific local adsorbate–ion interactions, including direct alkali ion–adsorbate coordination and hydrogen bonding via ion-coordinated water molecules. The relative importance of these specific interactions and purely electrostatic field–adsorbate interactions is investigated by comparing the DFT-calculated ion effects to those predicted by purely electrostatic models of the interface and the adsorbates. We find that the trend in ion effects among different adsorbates at constant surface charge density is well explained by a purely electrostatic interaction model. The binding energy of OCCHO is found to depend strongly on the surface charge density as well as the spatial distribution of ions at constant surface charge density. These effects are also explained by a purely electrostatic local electrostatic field–adsorbate model. This indicates that alkali ion effects can be mainly attributed to purely electrostatic field interactions and that the local field at ion-stabilized active sites can depend significantly on both the overall charge density and on the spatial distribution of ions at constant charge density. This work provides new insight on alkali ion effects on a variety of adsorbates relevant to the CO2 and CO reduction reactions by describing specific local ion–adsorbate interactions, systematic changes in adsorbate–electrolyte interactions induced by explicit surface charge, and comparisons of the calculated effects on binding energies to simple electrostatic field–adsorbate models to explain trends among various adsorbates and at varying surface charge densities and supercell configurations.},
doi = {10.1021/acs.jpcc.0c07004},
journal = {Journal of Physical Chemistry. C},
number = 45,
volume = 124,
place = {United States},
year = {Tue Nov 03 00:00:00 EST 2020},
month = {Tue Nov 03 00:00:00 EST 2020}
}
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  • Wuttig, Anna; Yoon, Youngmin; Ryu, Jaeyune
  • Journal of the American Chemical Society, Vol. 139, Issue 47
  • DOI: 10.1021/jacs.7b08345

Mechanistic insights into electrochemical reduction of CO 2 over Ag using density functional theory and transport models
journal, October 2017

  • Singh, Meenesh R.; Goodpaster, Jason D.; Weber, Adam Z.
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 42
  • DOI: 10.1073/pnas.1713164114

The Electric Double Layer Has a Life of Its Own
journal, June 2014

  • Merlet, Céline; Limmer, David T.; Salanne, Mathieu
  • The Journal of Physical Chemistry C, Vol. 118, Issue 32
  • DOI: 10.1021/jp503224w

Electric Field Effects in Oxygen Reduction Kinetics: Rationalizing pH Dependence at the Pt(111), Au(111), and Au(100) Electrodes
journal, June 2020

  • Kelly, Sara R.; Kirk, Charlotte; Chan, Karen
  • The Journal of Physical Chemistry C, Vol. 124, Issue 27
  • DOI: 10.1021/acs.jpcc.0c02127

Metal ion cycling of Cu foil for selective C–C coupling in electrochemical CO2 reduction
journal, January 2018

Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials
journal, January 2019

  • Melander, Marko M.; Kuisma, Mikael J.; Christensen, Thorbjørn Erik Køppen
  • The Journal of Chemical Physics, Vol. 150, Issue 4
  • DOI: 10.1063/1.5047829

Real-space grid implementation of the projector augmented wave method
journal, January 2005

First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
journal, March 2006

Quantification of Interfacial pH Variation at Molecular Length Scales Using a Concurrent Non-Faradaic Reaction
journal, July 2018

  • Ryu, Jaeyune; Wuttig, Anna; Surendranath, Yogesh
  • Angewandte Chemie International Edition, Vol. 57, Issue 30
  • DOI: 10.1002/anie.201802756

Hydroxide Is Not a Promoter of C 2+ Product Formation in the Electrochemical Reduction of CO on Copper
journal, March 2020

Force Field for Water over Pt(111): Development, Assessment, and Comparison
journal, April 2018

  • Steinmann, Stephan N.; Ferreira De Morais, Rodrigo; Götz, Andreas W.
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 6
  • DOI: 10.1021/acs.jctc.7b01177

Ab initio simulation of charged slabs at constant chemical potential
journal, July 2001

  • Lozovoi, A. Y.; Alavi, A.; Kohanoff, J.
  • The Journal of Chemical Physics, Vol. 115, Issue 4
  • DOI: 10.1063/1.1379327

pH Effects on Hydrogen Evolution and Oxidation over Pt(111): Insights from First-Principles
journal, May 2019

  • Lamoureux, Philomena Schlexer; Singh, Aayush R.; Chan, Karen
  • ACS Catalysis, Vol. 9, Issue 7
  • DOI: 10.1021/acscatal.9b00268

Pseudopotentials for high-throughput DFT calculations
journal, January 2014

Accurate and efficient algorithm for Bader charge integration
journal, February 2011

  • Yu, Min; Trinkle, Dallas R.
  • The Journal of Chemical Physics, Vol. 134, Issue 6
  • DOI: 10.1063/1.3553716

Effect of Monovalent Cations on the HOR/HER Activity for Pt in Alkaline Environment
journal, January 2019

  • Weber, D. J.; Janssen, M.; Oezaslan, M.
  • Journal of The Electrochemical Society, Vol. 166, Issue 2
  • DOI: 10.1149/2.0301902jes

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic
journal, February 2013

  • Limmer, David T.; Willard, Adam P.; Madden, Paul
  • Proceedings of the National Academy of Sciences, Vol. 110, Issue 11
  • DOI: 10.1073/pnas.1301596110

Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models
journal, November 2018

The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO 2 (110) Surface
journal, December 2016

  • Ping, Yuan; Nielsen, Robert J.; Goddard, William A.
  • Journal of the American Chemical Society, Vol. 139, Issue 1
  • DOI: 10.1021/jacs.6b07557

Low-Energy Electrocatalytic CO 2 Reduction in Water over Mn-Complex Catalyst Electrode Aided by a Nanocarbon Support and K + Cations
journal, April 2018

Liquid-Phase Modeling in Heterogeneous Catalysis
journal, January 2018

Electric Field Mediated Selectivity Switching of Electrochemical CO 2 Reduction from Formate to CO on Carbon Supported Sn
journal, August 2020

Surfactant Perturbation of Cation Interactions at the Electrode–Electrolyte Interface in Carbon Dioxide Reduction
journal, August 2020

  • Banerjee, Soumyodip; Zhang, Zhuo-Qun; Hall, Anthony Shoji
  • ACS Catalysis, Vol. 10, Issue 17
  • DOI: 10.1021/acscatal.0c02387

Water Exchange at a Hydrated Platinum Electrode is Rare and Collective
journal, October 2015

  • Limmer, David T.; Willard, Adam P.; Madden, Paul A.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 42
  • DOI: 10.1021/acs.jpcc.5b08137

Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory
journal, January 2007

  • Karlberg, G. S.; Rossmeisl, J.; Nørskov, J. K.
  • Physical Chemistry Chemical Physics, Vol. 9, Issue 37
  • DOI: 10.1039/b705938h

Importance of Solvation for the Accurate Prediction of Oxygen Reduction Activities of Pt-Based Electrocatalysts
journal, May 2017

  • He, Zheng-Da; Hanselman, Selwyn; Chen, Yan-Xia
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 10
  • DOI: 10.1021/acs.jpclett.7b01018

Insights into CC Coupling in CO 2 Electroreduction on Copper Electrodes
journal, January 2013

  • Montoya, Joseph H.; Peterson, Andrew A.; Nørskov, Jens K.
  • ChemCatChem, Vol. 5, Issue 3
  • DOI: 10.1002/cctc.201200564

Calculations of Product Selectivity in Electrochemical CO 2 Reduction
journal, April 2018

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface
journal, February 2019

  • Ludwig, Thomas; Gauthier, Joseph A.; Brown, Kristopher S.
  • The Journal of Physical Chemistry C, Vol. 123, Issue 10
  • DOI: 10.1021/acs.jpcc.8b11571

The electrochemical reduction of carbon dioxide (CO2) to methanol in the presence of pyridoxine (vitamin B6)
journal, March 2016

Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces
journal, August 2016

  • Herron, Jeffrey A.; Morikawa, Yoshitada; Mavrikakis, Manos
  • Proceedings of the National Academy of Sciences, Vol. 113, Issue 34
  • DOI: 10.1073/pnas.1604590113

Structure- and Potential-Dependent Cation Effects on CO Reduction at Copper Single-Crystal Electrodes
journal, November 2017

  • Pérez-Gallent, Elena; Marcandalli, Giulia; Figueiredo, Marta Costa
  • Journal of the American Chemical Society, Vol. 139, Issue 45
  • DOI: 10.1021/jacs.7b10142

Electric Field Effects in Electrochemical CO 2 Reduction
journal, September 2016

The Influence of the Cation on the Oxygen Reduction and Evolution Activities of Oxide Surfaces in Alkaline Electrolyte
journal, December 2012

Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer
journal, August 2018

The influence of cation size upon the infrared spectrum of carbon monoxide adsorbed on platinum electrodes
journal, November 1991

  • Anderson, Mark R.; Huang, Jimin
  • Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 318, Issue 1-2
  • DOI: 10.1016/0022-0728(91)85315-G

Kinetic studies of the electrolytic reduction of carbon dioxide on the mercury electrode
journal, December 1969

New Insights Into the Role of Imidazolium-Based Promoters for the Electroreduction of CO 2 on a Silver Electrode
journal, June 2016

  • Lau, Genevieve P. S.; Schreier, Marcel; Vasilyev, Dmitry
  • Journal of the American Chemical Society, Vol. 138, Issue 25
  • DOI: 10.1021/jacs.6b03366

Electrochemical Barriers Made Simple
journal, June 2015

Effects of Li + , K + , and Ba 2+ Cations on the ORR at Model and High Surface Area Pt and Au Surfaces in Alkaline Solutions
journal, October 2011

  • Strmcnik, D.; van der Vliet, D. F.; Chang, K. -C.
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 21
  • DOI: 10.1021/jz201215u

Enhanced electrocatalytic CO2 reduction via field-induced reagent concentration
journal, August 2016

Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method
journal, June 2015

  • Sakong, Sung; Naderian, Maryam; Mathew, Kiran
  • The Journal of Chemical Physics, Vol. 142, Issue 23
  • DOI: 10.1063/1.4922615

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

Improved grid-based algorithm for Bader charge allocation
journal, January 2007

  • Sanville, Edward; Kenny, Steven D.; Smith, Roger
  • Journal of Computational Chemistry, Vol. 28, Issue 5
  • DOI: 10.1002/jcc.20575

Voltage-dependent ordering of water molecules at an electrode–electrolyte interface
journal, March 1994

  • Toney, Michael F.; Howard, Jason N.; Richer, Jocelyn
  • Nature, Vol. 368, Issue 6470
  • DOI: 10.1038/368444a0

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

Combining theory and experiment in electrocatalysis: Insights into materials design
journal, January 2017

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
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