skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on March 3, 2021

Title: Implications of the fractional charge of hydroxide at the electrochemical interface

Abstract

Rational design of materials that efficiently convert electrical energy into chemical bonds will ultimately depend on a thorough understanding of the electrochemical interface at the atomic level.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]
  1. SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, USA
  2. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, USA
  3. Department of Physics, Technical University of Denmark, Kgs. Lyngby, Denmark
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1605297
Grant/Contract Number:  
[SC0004993; AC02-05CH11231]
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
[Journal Name: Physical Chemistry Chemical Physics. PCCP (Print)]; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Gauthier, Joseph A., Chen, Leanne D., Bajdich, Michal, and Chan, Karen. Implications of the fractional charge of hydroxide at the electrochemical interface. United Kingdom: N. p., 2020. Web. doi:10.1039/C9CP05952K.
Gauthier, Joseph A., Chen, Leanne D., Bajdich, Michal, & Chan, Karen. Implications of the fractional charge of hydroxide at the electrochemical interface. United Kingdom. doi:10.1039/C9CP05952K.
Gauthier, Joseph A., Chen, Leanne D., Bajdich, Michal, and Chan, Karen. Wed . "Implications of the fractional charge of hydroxide at the electrochemical interface". United Kingdom. doi:10.1039/C9CP05952K.
@article{osti_1605297,
title = {Implications of the fractional charge of hydroxide at the electrochemical interface},
author = {Gauthier, Joseph A. and Chen, Leanne D. and Bajdich, Michal and Chan, Karen},
abstractNote = {Rational design of materials that efficiently convert electrical energy into chemical bonds will ultimately depend on a thorough understanding of the electrochemical interface at the atomic level.},
doi = {10.1039/C9CP05952K},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = ,
volume = ,
place = {United Kingdom},
year = {2020},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on March 3, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
journal, February 2014

  • Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra
  • The Journal of Chemical Physics, Vol. 140, Issue 8
  • DOI: 10.1063/1.4865107

Practical Considerations for Continuum Models Applied to Surface Electrochemistry
journal, May 2019

  • Gauthier, Joseph A.; Dickens, Colin F.; Ringe, Stefan
  • ChemPhysChem, Vol. 20, Issue 22
  • DOI: 10.1002/cphc.201900536

A molecular perspective of water at metal interfaces
journal, July 2012

  • Carrasco, Javier; Hodgson, Andrew; Michaelides, Angelos
  • Nature Materials, Vol. 11, Issue 8
  • DOI: 10.1038/nmat3354

Avoiding pitfalls in the modeling of electrochemical interfaces
journal, January 2013


Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules
journal, October 1981


Metadynamics Simulations of the High-Pressure Phases of Silicon Employing a High-Dimensional Neural Network Potential
journal, May 2008


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


Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


What would it take for renewably powered electrosynthesis to displace petrochemical processes?
journal, April 2019


Challenges for Density Functional Theory
journal, December 2011

  • Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr200107z

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

General Techno-Economic Analysis of CO 2 Electrolysis Systems
journal, February 2018

  • Jouny, Matthew; Luc, Wesley; Jiao, Feng
  • Industrial & Engineering Chemistry Research, Vol. 57, Issue 6
  • DOI: 10.1021/acs.iecr.7b03514

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

Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?
journal, June 2005

  • Lundberg, Marcus; Siegbahn, Per E. M.
  • The Journal of Chemical Physics, Vol. 122, Issue 22
  • DOI: 10.1063/1.1926277

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
journal, April 2008


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Hartree–Fock many-body perturbation theory for nuclear ground-states
journal, May 2016


Jacob’s ladder of density functional approximations for the exchange-correlation energy
conference, January 2001

  • Perdew, John P.
  • Density functional theory and its application to materials, AIP Conference Proceedings
  • DOI: 10.1063/1.1390175

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


Ammonia synthesis from N 2 and H 2 O using a lithium cycling electrification strategy at atmospheric pressure
journal, January 2017

  • McEnaney, Joshua M.; Singh, Aayush R.; Schwalbe, Jay A.
  • Energy & Environmental Science, Vol. 10, Issue 7
  • DOI: 10.1039/C7EE01126A

Potential Dependence of Electrochemical Barriers from ab Initio Calculations
journal, April 2016


DFT-MD of the (110)-Co 3 O 4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment
journal, January 2019

  • Creazzo, Fabrizio; Galimberti, Daria Ruth; Pezzotti, Simone
  • The Journal of Chemical Physics, Vol. 150, Issue 4
  • DOI: 10.1063/1.5053729

Electrochemical Barriers Made Simple
journal, June 2015


Density functional theory and the band gap problem
journal, March 1985

  • Perdew, John P.
  • International Journal of Quantum Chemistry, Vol. 28, Issue S19
  • DOI: 10.1002/qua.560280846

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006


A Challenge to the G ∼ 0 Interpretation of Hydrogen Evolution
journal, November 2019


Precision Measurements of the Lattice Constants of Twelve Common Metals
journal, June 1925


The electric double layer at metal-water interfaces revisited based on a charge polarization scheme
journal, August 2018

  • Sakong, Sung; Groß, Axel
  • The Journal of Chemical Physics, Vol. 149, Issue 8
  • DOI: 10.1063/1.5040056

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Greening Ammonia toward the Solar Ammonia Refinery
journal, June 2018


Quantifying solvation energies at solid/liquid interfaces using continuum solvation methods
journal, January 2017


Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
journal, June 2012


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

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004

  • Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 46
  • DOI: 10.1021/jp047349j

Catalysis-Hub.org, an open electronic structure database for surface reactions
journal, May 2019


Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations
journal, February 2015


Understanding trends in electrochemical carbon dioxide reduction rates
journal, May 2017

  • Liu, Xinyan; Xiao, Jianping; Peng, Hongjie
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms15438

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


Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics
journal, October 2019

  • Gauthier, Joseph A.; Dickens, Colin F.; Heenen, Hendrik H.
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 12
  • DOI: 10.1021/acs.jctc.9b00717

Insights into Current Limitations of Density Functional Theory
journal, August 2008


Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
journal, May 2016

  • Tran, Fabien; Stelzl, Julia; Blaha, Peter
  • The Journal of Chemical Physics, Vol. 144, Issue 20
  • DOI: 10.1063/1.4948636

Progress and Perspectives of Electrochemical CO 2 Reduction on Copper in Aqueous Electrolyte
journal, April 2019