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

Ludwig, Thomas; Gauthier, Joseph A.; Dickens, Colin F.; Brown, Kristopher S.; Ringe, Stefan; Chan, Karen; Nørskov, Jens K.

doi:10.1021/acs.jpcc.0c07004

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

Journal Article · Tue Nov 03 00:00:00 EST 2020 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.0c07004· OSTI ID:1769343

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SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., CA (United States)
DGIST, Daegu (South Korea)
Technical Univ. of Denmark, Lyngby (Denmark)

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.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); USDOD

Grant/Contract Number:: AC02-76SF00515; DGE-114747; 9455; SC0004993; FG02-97ER25308

OSTI ID:: 1769343

Journal Information:: Journal of Physical Chemistry. C, Vol. 124, Issue 45; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (137)

Electrochemical Reduction of Carbon Dioxide at a Platinum Electrode in Acetonitrile-Water Mixtures Tomita, Y.; Teruya, S.; Koga, O. Journal of The Electrochemical Society, Vol. 147, Issue 11 https://doi.org/10.1149/1.1394035	journal	January 2000
Mesostructure-Induced Selectivity in CO ₂ Reduction Catalysis Hall, Anthony Shoji; Yoon, Youngmin; Wuttig, Anna Journal of the American Chemical Society, Vol. 137, Issue 47 https://doi.org/10.1021/jacs.5b08259	journal	November 2015
Global Optimization of Adsorbate–Surface Structures While Preserving Molecular Identity Peterson, Andrew A. Topics in Catalysis, Vol. 57, Issue 1-4 https://doi.org/10.1007/s11244-013-0161-8	journal	October 2013
Carbon Dioxide Reduction in Room-Temperature Ionic Liquids: The Effect of the Choice of Electrode Material, Cation, and Anion Tanner, Eden E. L.; Batchelor-McAuley, Christopher; Compton, Richard G. The Journal of Physical Chemistry C, Vol. 120, Issue 46 https://doi.org/10.1021/acs.jpcc.6b10564	journal	November 2016
Activation of CO ₂ by ionic liquid EMIM–BF ₄ in the electrochemical system: a theoretical study Wang, Yuanqing; Hatakeyama, Makoto; Ogata, Koji Physical Chemistry Chemical Physics, Vol. 17, Issue 36 https://doi.org/10.1039/C5CP02008E	journal	January 2015
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Engineering Cu surfaces for the electrocatalytic conversion of CO ₂ : Controlling selectivity toward oxygenates and hydrocarbons Hahn, Christopher; Hatsukade, Toru; Kim, Youn-Geun Proceedings of the National Academy of Sciences, Vol. 114, Issue 23 https://doi.org/10.1073/pnas.1618935114	journal	May 2017
A grid-based Bader analysis algorithm without lattice bias Tang, W.; Sanville, E.; Henkelman, G. Journal of Physics: Condensed Matter, Vol. 21, Issue 8 https://doi.org/10.1088/0953-8984/21/8/084204	journal	January 2009
Modeling the electrified solid–liquid interface Rossmeisl, Jan; Skúlason, Egill; Björketun, Mårten E. Chemical Physics Letters, Vol. 466, Issue 1-3 https://doi.org/10.1016/j.cplett.2008.10.024	journal	November 2008
Local pH Effect in the CO ₂ Reduction Reaction on High-Surface-Area Copper Electrocatalysts Raciti, David; Mao, Mark; Park, Jun Ha Journal of The Electrochemical Society, Vol. 165, Issue 10 https://doi.org/10.1149/2.0521810jes	journal	January 2018
Potential Dependence of Electrochemical Barriers from ab Initio Calculations Chan, Karen; Nørskov, Jens K. The Journal of Physical Chemistry Letters, Vol. 7, Issue 9 https://doi.org/10.1021/acs.jpclett.6b00382	journal	April 2016
Tuning of Silver Catalyst Mesostructure Promotes Selective Carbon Dioxide Conversion into Fuels Yoon, Youngmin; Hall, Anthony Shoji; Surendranath, Yogesh Angewandte Chemie International Edition, Vol. 55, Issue 49 https://doi.org/10.1002/anie.201607942	journal	November 2016
Understanding cation effects in electrochemical CO ₂ reduction Ringe, Stefan; Clark, Ezra L.; Resasco, Joaquin Energy & Environmental Science, Vol. 12, Issue 10 https://doi.org/10.1039/C9EE01341E	journal	January 2019
The charged interface between Pt and water: First principles molecular dynamics simulations Ikeshoji, Tamio; Otani, Minoru; Hamada, Ikutaro AIP Advances, Vol. 2, Issue 3 https://doi.org/10.1063/1.4756035	journal	September 2012
The teraton challenge. A review of fixation and transformation of carbon dioxide Mikkelsen, Mette; Jørgensen, Mikkel; Krebs, Frederik C. Energy Environ. Sci., Vol. 3, Issue 1 https://doi.org/10.1039/B912904A	journal	January 2010
PRODUCTION OF CO AND CH ₄ IN ELECTROCHEMICAL REDUCTION OF CO ₂ AT METAL ELECTRODES IN AQUEOUS HYDROGENCARBONATE SOLUTION Hori, Yoshio; Kikuchi, Katsuhei; Suzuki, Shin Chemistry Letters, Vol. 14, Issue 11 https://doi.org/10.1246/cl.1985.1695	journal	November 1985
The Impact of Specifically Adsorbed Ions on the Copper-Catalyzed Electroreduction of CO ₂ Akhade, Sneha A.; McCrum, Ian T.; Janik, Michael J. Journal of The Electrochemical Society, Vol. 163, Issue 6 https://doi.org/10.1149/2.0581606jes	journal	January 2016
Promoter Effects of Alkali Metal Cations on the Electrochemical Reduction of Carbon Dioxide Resasco, Joaquin; Chen, Leanne D.; Clark, Ezra Journal of the American Chemical Society, Vol. 139, Issue 32 https://doi.org/10.1021/jacs.7b06765	journal	August 2017
Surface Immobilization of Transition Metal Ions on Nitrogen-Doped Graphene Realizing High-Efficient and Selective CO ₂ Reduction Bi, Wentuan; Li, Xiaogang; You, Rui Advanced Materials, Vol. 30, Issue 18 https://doi.org/10.1002/adma.201706617	journal	March 2018
Unusual Voltammetry of the Reduction of O ₂ in [C ₄ dmim][N(Tf) ₂ ] Reveals a Strong Interaction of O ₂ ^•− with the [C ₄ dmim] ⁺ Cation Barnes, Alexander S.; Rogers, Emma I.; Streeter, Ian The Journal of Physical Chemistry C, Vol. 112, Issue 35 https://doi.org/10.1021/jp803349z	journal	August 2008
Influence of Electrolyte on the Electrochemical Reduction of Carbon Dioxide Using Boron-Doped Diamond Electrodes Tomisaki, Mai; Natsui, Keisuke; Ikemiya, Norihito ChemistrySelect, Vol. 3, Issue 36 https://doi.org/10.1002/slct.201801546	journal	September 2018
In Situ Spectroscopic Examination of a Low Overpotential Pathway for Carbon Dioxide Conversion to Carbon Monoxide Rosen, Brian A.; Haan, John L.; Mukherjee, Prabuddha The Journal of Physical Chemistry C, Vol. 116, Issue 29, p. 15307-15312 https://doi.org/10.1021/jp210542v	journal	July 2012
Impacts of electrode potentials and solvents on the electroreduction of CO ₂ : a comparison of theoretical approaches Steinmann, Stephan N.; Michel, Carine; Schwiedernoch, Renate Physical Chemistry Chemical Physics, Vol. 17, Issue 21 https://doi.org/10.1039/C5CP00946D	journal	January 2015
Catalytic Electrochemical Reduction of CO2 in Ionic Liquid EMIMBF3Cl Snuffin, Laura L.; Whaley, Louis W.; Yu, Lei Journal of The Electrochemical Society, Vol. 158, Issue 9 https://doi.org/10.1149/1.3606487	journal	January 2011
Influence of surface topology and electrostatic potential on water/electrode systems Siepmann, J. Ilja; Sprik, Michiel The Journal of Chemical Physics, Vol. 102, Issue 1 https://doi.org/10.1063/1.469429	journal	January 1995
Theoretical Insights into a CO Dimerization Mechanism in CO ₂ Electroreduction Montoya, Joseph H.; Shi, Chuan; Chan, Karen The Journal of Physical Chemistry Letters, Vol. 6, Issue 11 https://doi.org/10.1021/acs.jpclett.5b00722	journal	May 2015
Product Selectivity Affected by Cationic Species in Electrochemical Reduction of CO ₂ and CO at a Cu Electrode Murata, Akira; Hori, Yoshio Bulletin of the Chemical Society of Japan, Vol. 64, Issue 1 https://doi.org/10.1246/bcsj.64.123	journal	January 1991
Progress and Perspectives of Electrochemical CO ₂ Reduction on Copper in Aqueous Electrolyte Nitopi, Stephanie; Bertheussen, Erlend; Scott, Soren B. Chemical Reviews, Vol. 119, Issue 12 https://doi.org/10.1021/acs.chemrev.8b00705	journal	April 2019
Potential-Dependent Water Orientation on Pt(111), Pt(100), and Pt(110), As Inferred from Laser-Pulsed Experiments. Electrostatic and Chemical Effects Garcia-Araez, Nuria; Climent, Victor; Feliu, Juan The Journal of Physical Chemistry C, Vol. 113, Issue 21 https://doi.org/10.1021/jp900792q	journal	May 2009
Switching the Reaction Course of Electrochemical CO ₂ Reduction with Ionic Liquids Sun, Liyuan; Ramesha, Ganganahalli K.; Kamat, Prashant V. Langmuir, Vol. 30, Issue 21 https://doi.org/10.1021/la5009076	journal	May 2014
Avoiding pitfalls in the modeling of electrochemical interfaces Björketun, Mårten E.; Zeng, ZhenHua; Ahmed, Rizwan Chemical Physics Letters, Vol. 555 https://doi.org/10.1016/j.cplett.2012.11.025	journal	January 2013
The Nature of Hydrated Protons on Platinum Surfaces Kim, Youngsoon; Noh, Chanwoo; Jung, YounJoon Chemistry - A European Journal, Vol. 23, Issue 69 https://doi.org/10.1002/chem.201703882	journal	November 2017
Solvent effects on the hydrodeoxygenation of propanoic acid over Pd(111) model surfaces Behtash, Sina; Lu, Jianmin; Faheem, Muhammad Green Chem., Vol. 16, Issue 2 https://doi.org/10.1039/C3GC41368C	journal	January 2014
Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H ₂ Evolution on Pt Van den Bossche, Maxime; Skúlason, Egill; Rose-Petruck, Christoph The Journal of Physical Chemistry C, Vol. 123, Issue 7 https://doi.org/10.1021/acs.jpcc.8b10046	journal	January 2019
The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy Velasco-Velez, J. -J.; Wu, C. H.; Pascal, T. A. Science, Vol. 346, Issue 6211 https://doi.org/10.1126/science.1259437	journal	October 2014
Ionic Liquid-Mediated Selective Conversion of CO₂ to CO at Low Overpotentials Rosen, B. A.; Salehi-Khojin, A.; Thorson, M. R. Science, Vol. 334, Issue 6056, p. 643-644 https://doi.org/10.1126/science.1209786	journal	September 2011
Impact of Electrolyte Anions on the Adsorption of CO on Cu Electrodes Ovalle, Vincent J.; Waegele, Matthias M. The Journal of Physical Chemistry C, Vol. 124, Issue 27 https://doi.org/10.1021/acs.jpcc.0c04037	journal	June 2020
Probing promoting effects of alkali cations on the reduction of CO at the aqueous electrolyte/copper interface Gunathunge, Charuni M.; Ovalle, Vincent J.; Waegele, Matthias M. Physical Chemistry Chemical Physics, Vol. 19, Issue 44 https://doi.org/10.1039/C7CP06087D	journal	January 2017
Coordination numbers of alkali metal ions in aqueous solutions Varma, Sameer; Rempe, Susan B. Biophysical Chemistry, Vol. 124, Issue 3 https://doi.org/10.1016/j.bpc.2006.07.002	journal	December 2006
Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations Skúlason, Egill; Tripkovic, Vladimir; Björketun, Mårten E. The Journal of Physical Chemistry C, Vol. 114, Issue 42 https://doi.org/10.1021/jp1048887	journal	October 2010
Improving the hydrogen oxidation reaction rate by promotion of hydroxyl adsorption Strmcnik, Dusan; Uchimura, Masanobu; Wang, Chao Nature Chemistry, Vol. 5, Issue 4 https://doi.org/10.1038/nchem.1574	journal	February 2013
Influence of cation adsorption on the kinetics of electrode processes Frumkin, A. N. Transactions of the Faraday Society, Vol. 55 https://doi.org/10.1039/tf9595500156	journal	January 1959
Roles of Ion Pairing on Electroreduction of Dioxygen in Imidazolium-Cation-Based Room-Temperature Ionic Liquid Islam, Md. Mominul; Ohsaka, Takeo The Journal of Physical Chemistry C, Vol. 112, Issue 4 https://doi.org/10.1021/jp7096185	journal	January 2008
Effect of sodium cation on the electrochemical reduction of CO₂ at a copper electrode in methanol Kaneco, Satoshi; Iiba, Kenji; Katsumata, Hideyuki Journal of Solid State Electrochemistry, Vol. 11, Issue 4, p. 490-495 https://doi.org/10.1007/s10008-006-0185-0	journal	August 2006
Electrochemical CO Reduction: A Property of the Electrochemical Interface Bagger, Alexander; Arnarson, Logi; Hansen, Martin H. Journal of the American Chemical Society, Vol. 141, Issue 4 https://doi.org/10.1021/jacs.8b08839	journal	December 2018
The Effect of Noncovalent Interactions on the HOR, ORR, and HER on Ru, Ir, and Ru0.50Ir0.50 Metal Surfaces in Alkaline Environments Danilovic, N.; Subbaraman, Ram; Strmcnik, D. Electrocatalysis, Vol. 3, Issue 3-4 https://doi.org/10.1007/s12678-012-0100-7	journal	June 2012
Van der Waals Density Functional for General Geometries Dion, M.; Rydberg, H.; Schröder, E. Physical Review Letters, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevLett.92.246401	journal	June 2004
Water structures on a Pt(111) electrode from ab initio molecular dynamic simulations for a variety of electrochemical conditions Sakong, Sung; Groß, Axel Physical Chemistry Chemical Physics, Vol. 22, Issue 19 https://doi.org/10.1039/C9CP06584A	journal	January 2020
Double layer charging driven carbon dioxide adsorption limits the rate of electrochemical carbon dioxide reduction on Gold Ringe, Stefan; Morales-Guio, Carlos G.; Chen, Leanne D. Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-019-13777-z	journal	January 2020
Affordable Estimation of Solvation Contributions to the Adsorption Energies of Oxygenates on Metal Nanoparticles Calle-Vallejo, Federico; F. de Morais, Rodrigo; Illas, Francesc The Journal of Physical Chemistry C, Vol. 123, Issue 9 https://doi.org/10.1021/acs.jpcc.9b01211	journal	February 2019
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels Peterson, Andrew A.; Abild-Pedersen, Frank; Studt, Felix Energy & Environmental Science, Vol. 3, Issue 9 https://doi.org/10.1039/c0ee00071j	journal	January 2010
Theoretical Study of the Adsorption and Dissociation of Oxygen on Pt(111) in the Presence of Homogeneous Electric Fields Hyman, Matthew P.; Medlin, J. Will The Journal of Physical Chemistry B, Vol. 109, Issue 13 https://doi.org/10.1021/jp045155y	journal	April 2005
Effect of Cations on the Electrochemical Conversion of CO₂ to CO Thorson, M. R.; Siil, K. I.; Kenis, P. J. A. Journal of the Electrochemical Society, Vol. 160, Issue 1, p. F69-F74 https://doi.org/10.1149/2.052301jes	journal	November 2012
Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches Heenen, Hendrik H.; Gauthier, Joseph A.; Kristoffersen, Henrik H. The Journal of Chemical Physics, Vol. 152, Issue 14 https://doi.org/10.1063/1.5144912	journal	April 2020
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes Román-Pérez, Guillermo; Soler, José M. Physical Review Letters, Vol. 103, Issue 9 https://doi.org/10.1103/PhysRevLett.103.096102	journal	August 2009
Revised self-consistent continuum solvation in electronic-structure calculations Andreussi, Oliviero; Dabo, Ismaila; Marzari, Nicola The Journal of Chemical Physics, Vol. 136, Issue 6 https://doi.org/10.1063/1.3676407	journal	February 2012
Using a One-Electron Shuttle for the Multielectron Reduction of CO₂ to Methanol: Kinetic, Mechanistic, and Structural Insights Barton Cole, Emily; Lakkaraju, Prasad S.; Rampulla, David M. Journal of the American Chemical Society, Vol. 132, Issue 33, p. 11539-11551 https://doi.org/10.1021/ja1023496	journal	August 2010
New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces Kuhl, Kendra P.; Cave, Etosha R.; Abram, David N. Energy & Environmental Science, Vol. 5, Issue 5 https://doi.org/10.1039/c2ee21234j	journal	January 2012
Understanding trends in electrochemical carbon dioxide reduction rates Liu, Xinyan; Xiao, Jianping; Peng, Hongjie Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15438	journal	May 2017
Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode Skúlason, Egill; Karlberg, Gustav S.; Rossmeisl, Jan Phys. Chem. Chem. Phys., Vol. 9, Issue 25 https://doi.org/10.1039/B700099E	journal	January 2007
A new mechanism for the selectivity to C1 and C2 species in the electrochemical reduction of carbon dioxide on copper electrodes Schouten, K. J. P.; Kwon, Y.; van der Ham, C. J. M. Chemical Science, Vol. 2, Issue 10 https://doi.org/10.1039/c1sc00277e	journal	January 2011
Tuning the electrocatalytic properties of a Cu electrode with organic additives containing amine group for CO ₂ reduction Qiu, Yanling; Zhong, Hexiang; Xu, Wenbin Journal of Materials Chemistry A, Vol. 7, Issue 10 https://doi.org/10.1039/C9TA00039A	journal	January 2019
Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics Gauthier, Joseph A.; Dickens, Colin F.; Heenen, Hendrik H. Journal of Chemical Theory and Computation, Vol. 15, Issue 12 https://doi.org/10.1021/acs.jctc.9b00717	journal	October 2019
The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles Sakong, Sung; Forster-Tonigold, Katrin; Groß, Axel The Journal of Chemical Physics, Vol. 144, Issue 19 https://doi.org/10.1063/1.4948638	journal	May 2016
Lithium-mediated electrochemical reduction of high pressure N2 to NH3 Tsuneto, Akira; Kudo, Akihiko; Sakata, Tadayoshi Journal of Electroanalytical Chemistry, Vol. 367, Issue 1-2 https://doi.org/10.1016/0022-0728(93)03025-K	journal	March 1994
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996
CO₂ Reduction at Low Overpotential on Cu Electrodes Resulting from the Reduction of Thick Cu₂O Films Li, Christina W.; Kanan, Matthew W. Journal of the American Chemical Society, Vol. 134, Issue 17, p. 7231-7234 https://doi.org/10.1021/ja3010978	journal	April 2012
Theoretical Considerations on the Electroreduction of CO to C ₂ Species on Cu(100) Electrodes Calle-Vallejo, Federico; Koper, Marc T. M. Angewandte Chemie International Edition, Vol. 52, Issue 28 https://doi.org/10.1002/anie.201301470	journal	June 2013
Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems Goedecker, Stefan The Journal of Chemical Physics, Vol. 120, Issue 21 https://doi.org/10.1063/1.1724816	journal	June 2004
The significance of non-covalent interactions on the electro-oxidation of alcohols on Pt and Au in alkaline media Angelucci, Camilo Andrea; Varela, Hamilton; Tremiliosi-Filho, Germano Electrochemistry Communications, Vol. 33 https://doi.org/10.1016/j.elecom.2013.03.039	journal	August 2013
Beyond the Continuum: How Molecular Solvent Structure Affects Electrostatics and Hydrodynamics at Solid–Electrolyte Interfaces Bonthuis, Douwe Jan; Netz, Roland R. The Journal of Physical Chemistry B, Vol. 117, Issue 39 https://doi.org/10.1021/jp402482q	journal	September 2013
Hydrolysis of Electrolyte Cations Enhances the Electrochemical Reduction of CO ₂ over Ag and Cu Singh, Meenesh R.; Kwon, Youngkook; Lum, Yanwei Journal of the American Chemical Society, Vol. 138, Issue 39 https://doi.org/10.1021/jacs.6b07612	journal	September 2016
Potential of zero charge of monocrystalline copper electrodes in perchlorate solutions Łukomska, Aneta; Sobkowski, Jerzy Journal of Electroanalytical Chemistry, Vol. 567, Issue 1 https://doi.org/10.1016/j.jelechem.2003.11.063	journal	June 2004
A new homogeneous electrocatalyst for the reduction of carbon dioxide to methanol at low overpotential Seshadri, Gayatri; Lin, Chao; Bocarsly, Andrew B. Journal of Electroanalytical Chemistry, Vol. 372, Issue 1-2, p. 145-150 https://doi.org/10.1016/0022-0728(94)03300-5	journal	July 1994
pH in Grand Canonical Statistics of an Electrochemical Interface Hansen, Martin Hangaard; Rossmeisl, Jan The Journal of Physical Chemistry C, Vol. 120, Issue 51 https://doi.org/10.1021/acs.jpcc.6b09019	journal	December 2016
Water Structures at Metal Electrodes Studied by Ab Initio Molecular Dynamics Simulations Groß, Axel; Gossenberger, Florian; Lin, Xiaohang Journal of The Electrochemical Society, Vol. 161, Issue 8 https://doi.org/10.1149/2.003408jes	journal	January 2014
CO-CO coupling on Cu facets: Coverage, strain and field effects Sandberg, Robert B.; Montoya, Joseph H.; Chan, Karen Surface Science, Vol. 654 https://doi.org/10.1016/j.susc.2016.08.006	journal	December 2016
The role of non-covalent interactions in electrocatalytic fuel-cell reactions on platinum Strmcnik, D.; Kodama, K.; van der Vliet, D. Nature Chemistry, Vol. 1, Issue 6 https://doi.org/10.1038/nchem.330	journal	August 2009
Grand canonical simulations of electrochemical interfaces in implicit solvation models Hörmann, Nicolas G.; Andreussi, Oliviero; Marzari, Nicola The Journal of Chemical Physics, Vol. 150, Issue 4 https://doi.org/10.1063/1.5054580	journal	January 2019
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method Enkovaara, J.; Rostgaard, C.; Mortensen, J. J. Journal of Physics: Condensed Matter, Vol. 22, Issue 25 https://doi.org/10.1088/0953-8984/22/25/253202	journal	June 2010
Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO ₂ (110) Gauthier, Joseph A.; Dickens, Colin F.; Chen, Leanne D. The Journal of Physical Chemistry C, Vol. 121, Issue 21 https://doi.org/10.1021/acs.jpcc.7b02383	journal	May 2017
Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K Cheng, Tao; Xiao, Hai; Goddard, William A. Proceedings of the National Academy of Sciences, Vol. 114, Issue 8 https://doi.org/10.1073/pnas.1612106114	journal	February 2017
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials Limas, Nidia Gabaldon; Manz, Thomas A. RSC Advances, Vol. 6, Issue 51 https://doi.org/10.1039/C6RA05507A	journal	January 2016
Reorganization of Interfacial Water by an Amphiphilic Cationic Surfactant Promotes CO ₂ Reduction Zhang, Zhuo-Qun; Banerjee, Soumyodip; Thoi, V. Sara The Journal of Physical Chemistry Letters, Vol. 11, Issue 14 https://doi.org/10.1021/acs.jpclett.0c01334	journal	June 2020
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation Wellendorff, Jess; Lundgaard, Keld T.; Møgelhøj, Andreas Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/PhysRevB.85.235149	journal	June 2012
A Study of the Hydration of the Alkali Metal Ions in Aqueous Solution Mähler, Johan; Persson, Ingmar Inorganic Chemistry, Vol. 51, Issue 1 https://doi.org/10.1021/ic2018693	journal	December 2011
Bicarbonate Is Not a General Acid in Au-Catalyzed CO ₂ Electroreduction Wuttig, Anna; Yoon, Youngmin; Ryu, Jaeyune Journal of the American Chemical Society, Vol. 139, Issue 47 https://doi.org/10.1021/jacs.7b08345	journal	November 2017
Mechanistic insights into electrochemical reduction of CO ₂ over Ag using density functional theory and transport models Singh, Meenesh R.; Goodpaster, Jason D.; Weber, Adam Z. Proceedings of the National Academy of Sciences, Vol. 114, Issue 42 https://doi.org/10.1073/pnas.1713164114	journal	October 2017
The Electric Double Layer Has a Life of Its Own Merlet, Céline; Limmer, David T.; Salanne, Mathieu The Journal of Physical Chemistry C, Vol. 118, Issue 32 https://doi.org/10.1021/jp503224w	journal	June 2014
Electric Field Effects in Oxygen Reduction Kinetics: Rationalizing pH Dependence at the Pt(111), Au(111), and Au(100) Electrodes Kelly, Sara R.; Kirk, Charlotte; Chan, Karen The Journal of Physical Chemistry C, Vol. 124, Issue 27 https://doi.org/10.1021/acs.jpcc.0c02127	journal	June 2020
Metal ion cycling of Cu foil for selective C–C coupling in electrochemical CO2 reduction Jiang, Kun; Sandberg, Robert B.; Akey, Austin J. Nature Catalysis, Vol. 1, Issue 2 https://doi.org/10.1038/s41929-017-0009-x	journal	January 2018
Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials Melander, Marko M.; Kuisma, Mikael J.; Christensen, Thorbjørn Erik Køppen The Journal of Chemical Physics, Vol. 150, Issue 4 https://doi.org/10.1063/1.5047829	journal	January 2019
Real-space grid implementation of the projector augmented wave method Mortensen, J. J.; Hansen, L. B.; Jacobsen, K. W. Physical Review B, Vol. 71, Issue 3 https://doi.org/10.1103/PhysRevB.71.035109	journal	January 2005
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach Otani, M.; Sugino, O. Physical Review B, Vol. 73, Issue 11 https://doi.org/10.1103/PhysRevB.73.115407	journal	March 2006
Quantification of Interfacial pH Variation at Molecular Length Scales Using a Concurrent Non-Faradaic Reaction Ryu, Jaeyune; Wuttig, Anna; Surendranath, Yogesh Angewandte Chemie International Edition, Vol. 57, Issue 30 https://doi.org/10.1002/anie.201802756	journal	July 2018
Hydroxide Is Not a Promoter of C ₂₊ Product Formation in the Electrochemical Reduction of CO on Copper Li, Jing; Wu, Donghuan; Malkani, Arnav S. Angewandte Chemie, Vol. 132, Issue 11 https://doi.org/10.1002/ange.201912412	journal	March 2020
Force Field for Water over Pt(111): Development, Assessment, and Comparison Steinmann, Stephan N.; Ferreira De Morais, Rodrigo; Götz, Andreas W. Journal of Chemical Theory and Computation, Vol. 14, Issue 6 https://doi.org/10.1021/acs.jctc.7b01177	journal	April 2018
Ab initio simulation of charged slabs at constant chemical potential Lozovoi, A. Y.; Alavi, A.; Kohanoff, J. The Journal of Chemical Physics, Vol. 115, Issue 4 https://doi.org/10.1063/1.1379327	journal	July 2001
pH Effects on Hydrogen Evolution and Oxidation over Pt(111): Insights from First-Principles Lamoureux, Philomena Schlexer; Singh, Aayush R.; Chan, Karen ACS Catalysis, Vol. 9, Issue 7 https://doi.org/10.1021/acscatal.9b00268	journal	May 2019
Pseudopotentials for high-throughput DFT calculations Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M. Computational Materials Science, Vol. 81 https://doi.org/10.1016/j.commatsci.2013.08.053	journal	January 2014
Accurate and efficient algorithm for Bader charge integration Yu, Min; Trinkle, Dallas R. The Journal of Chemical Physics, Vol. 134, Issue 6 https://doi.org/10.1063/1.3553716	journal	February 2011
Effect of Monovalent Cations on the HOR/HER Activity for Pt in Alkaline Environment Weber, D. J.; Janssen, M.; Oezaslan, M. Journal of The Electrochemical Society, Vol. 166, Issue 2 https://doi.org/10.1149/2.0301902jes	journal	January 2019
Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic Limmer, David T.; Willard, Adam P.; Madden, Paul Proceedings of the National Academy of Sciences, Vol. 110, Issue 11 https://doi.org/10.1073/pnas.1301596110	journal	February 2013
Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models Gauthier, Joseph A.; Ringe, Stefan; Dickens, Colin F. ACS Catalysis, Vol. 9, Issue 2 https://doi.org/10.1021/acscatal.8b02793	journal	November 2018
The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO ₂ (110) Surface Ping, Yuan; Nielsen, Robert J.; Goddard, William A. Journal of the American Chemical Society, Vol. 139, Issue 1 https://doi.org/10.1021/jacs.6b07557	journal	December 2016
Low-Energy Electrocatalytic CO ₂ Reduction in Water over Mn-Complex Catalyst Electrode Aided by a Nanocarbon Support and K ⁺ Cations Sato, Shunsuke; Saita, Kenichiro; Sekizawa, Keita ACS Catalysis, Vol. 8, Issue 5 https://doi.org/10.1021/acscatal.8b01068	journal	April 2018
Liquid-Phase Modeling in Heterogeneous Catalysis Saleheen, Mohammad; Heyden, Andreas ACS Catalysis, Vol. 8, Issue 3 https://doi.org/10.1021/acscatal.7b04367	journal	January 2018
Electric Field Mediated Selectivity Switching of Electrochemical CO ₂ Reduction from Formate to CO on Carbon Supported Sn Lee, Mi-Young; Ringe, Stefan; Kim, Hyungjun ACS Energy Letters, Vol. 5, Issue 9 https://doi.org/10.1021/acsenergylett.0c01387	journal	August 2020
Surfactant Perturbation of Cation Interactions at the Electrode–Electrolyte Interface in Carbon Dioxide Reduction Banerjee, Soumyodip; Zhang, Zhuo-Qun; Hall, Anthony Shoji ACS Catalysis, Vol. 10, Issue 17 https://doi.org/10.1021/acscatal.0c02387	journal	August 2020
Water Exchange at a Hydrated Platinum Electrode is Rare and Collective Limmer, David T.; Willard, Adam P.; Madden, Paul A. The Journal of Physical Chemistry C, Vol. 119, Issue 42 https://doi.org/10.1021/acs.jpcc.5b08137	journal	October 2015
Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory Karlberg, G. S.; Rossmeisl, J.; Nørskov, J. K. Physical Chemistry Chemical Physics, Vol. 9, Issue 37 https://doi.org/10.1039/b705938h	journal	January 2007
Importance of Solvation for the Accurate Prediction of Oxygen Reduction Activities of Pt-Based Electrocatalysts He, Zheng-Da; Hanselman, Selwyn; Chen, Yan-Xia The Journal of Physical Chemistry Letters, Vol. 8, Issue 10 https://doi.org/10.1021/acs.jpclett.7b01018	journal	May 2017
Insights into CC Coupling in CO ₂ Electroreduction on Copper Electrodes Montoya, Joseph H.; Peterson, Andrew A.; Nørskov, Jens K. ChemCatChem, Vol. 5, Issue 3 https://doi.org/10.1002/cctc.201200564	journal	January 2013
Calculations of Product Selectivity in Electrochemical CO ₂ Reduction Hussain, Javed; Jónsson, Hannes; Skúlason, Egill ACS Catalysis, Vol. 8, Issue 6 https://doi.org/10.1021/acscatal.7b03308	journal	April 2018
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface Ludwig, Thomas; Gauthier, Joseph A.; Brown, Kristopher S. The Journal of Physical Chemistry C, Vol. 123, Issue 10 https://doi.org/10.1021/acs.jpcc.8b11571	journal	February 2019
The electrochemical reduction of carbon dioxide (CO2) to methanol in the presence of pyridoxine (vitamin B6) Lee, Jazreen H. Q.; Lauw, Sherman J. L.; Webster, Richard D. Electrochemistry Communications, Vol. 64 https://doi.org/10.1016/j.elecom.2016.01.016	journal	March 2016
Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces Herron, Jeffrey A.; Morikawa, Yoshitada; Mavrikakis, Manos Proceedings of the National Academy of Sciences, Vol. 113, Issue 34 https://doi.org/10.1073/pnas.1604590113	journal	August 2016
Structure- and Potential-Dependent Cation Effects on CO Reduction at Copper Single-Crystal Electrodes Pérez-Gallent, Elena; Marcandalli, Giulia; Figueiredo, Marta Costa Journal of the American Chemical Society, Vol. 139, Issue 45 https://doi.org/10.1021/jacs.7b10142	journal	November 2017
Electric Field Effects in Electrochemical CO ₂ Reduction Chen, Leanne D.; Urushihara, Makoto; Chan, Karen ACS Catalysis, Vol. 6, Issue 10 https://doi.org/10.1021/acscatal.6b02299	journal	September 2016
The Influence of the Cation on the Oxygen Reduction and Evolution Activities of Oxide Surfaces in Alkaline Electrolyte Suntivich, Jin; Perry, Erin E.; Gasteiger, Hubert A. Electrocatalysis, Vol. 4, Issue 1 https://doi.org/10.1007/s12678-012-0118-x	journal	December 2012
Unraveling the Combined Effects of Dielectric and Viscosity Profiles on Surface Capacitance, Electro-Osmotic Mobility, and Electric Surface Conductivity Bonthuis, Douwe Jan; Netz, Roland R. Langmuir, Vol. 28, Issue 46 https://doi.org/10.1021/la3020089	journal	September 2012
Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer Chen, Leanne D.; Bajdich, Michal; Martirez, J. Mark P. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-05511-y	journal	August 2018
The influence of cation size upon the infrared spectrum of carbon monoxide adsorbed on platinum electrodes Anderson, Mark R.; Huang, Jimin Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 318, Issue 1-2 https://doi.org/10.1016/0022-0728(91)85315-G	journal	November 1991
Kinetic studies of the electrolytic reduction of carbon dioxide on the mercury electrode Paik, W.; Andersen, T. N.; Eyring, H. Electrochimica Acta, Vol. 14, Issue 12 https://doi.org/10.1016/0013-4686(69)87019-2	journal	December 1969
New Insights Into the Role of Imidazolium-Based Promoters for the Electroreduction of CO ₂ on a Silver Electrode Lau, Genevieve P. S.; Schreier, Marcel; Vasilyev, Dmitry Journal of the American Chemical Society, Vol. 138, Issue 25 https://doi.org/10.1021/jacs.6b03366	journal	June 2016
Electrochemical Barriers Made Simple Chan, Karen; Nørskov, Jens K. The Journal of Physical Chemistry Letters, Vol. 6, Issue 14 https://doi.org/10.1021/acs.jpclett.5b01043	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 Strmcnik, D.; van der Vliet, D. F.; Chang, K. -C. The Journal of Physical Chemistry Letters, Vol. 2, Issue 21 https://doi.org/10.1021/jz201215u	journal	October 2011
Enhanced electrocatalytic CO2 reduction via field-induced reagent concentration Liu, Min; Pang, Yuanjie; Zhang, Bo Nature, Vol. 537, Issue 7620 https://doi.org/10.1038/nature19060	journal	August 2016
Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method Sakong, Sung; Naderian, Maryam; Mathew, Kiran The Journal of Chemical Physics, Vol. 142, Issue 23 https://doi.org/10.1063/1.4922615	journal	June 2015
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/PhysRevB.41.7892	journal	April 1990
Improved grid-based algorithm for Bader charge allocation Sanville, Edward; Kenny, Steven D.; Smith, Roger Journal of Computational Chemistry, Vol. 28, Issue 5 https://doi.org/10.1002/jcc.20575	journal	January 2007
Voltage-dependent ordering of water molecules at an electrode–electrolyte interface Toney, Michael F.; Howard, Jason N.; Richer, Jocelyn Nature, Vol. 368, Issue 6470 https://doi.org/10.1038/368444a0	journal	March 1994
Insight into the Microenvironments of the Metal–Ionic Liquid Interface during Electrochemical CO ₂ Reduction Lim, Hyung-Kyu; Kwon, Youngkook; Kim, Han Seul ACS Catalysis, Vol. 8, Issue 3 https://doi.org/10.1021/acscatal.7b03777	journal	January 2018
Combining theory and experiment in electrocatalysis: Insights into materials design Seh, Zhi Wei; Kibsgaard, Jakob; Dickens, Colin F. Science, Vol. 355, Issue 6321 https://doi.org/10.1126/science.aad4998	journal	January 2017
Promotion of the Oxidation of Carbon Monoxide at Stepped Platinum Single-Crystal Electrodes in Alkaline Media by Lithium and Beryllium Cations Stoffelsma, Chantal; Rodriguez, Paramaconi; Garcia, Gonzalo Journal of the American Chemical Society, Vol. 132, Issue 45 https://doi.org/10.1021/ja106389k	journal	November 2010

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