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Title: Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
;

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Energy Materials Center at Cornell (EMC2)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0001086
OSTI ID:
1382023
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Vol. 86, Issue 7; Related Information: Emc2 partners with Cornell University (lead); Lawrence Berkeley National Laboratory; ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

References (36)

Quantum capacitance devices journal February 1988
E LECTRONIC S TRUCTURE AND C ATALYSIS ON M ETAL S URFACES journal October 2002
A computationally efficacious free-energy functional for studies of inhomogeneous liquid water journal July 2012
Double layer capacitance of Pt(111) single crystal electrodes journal July 2001
Ab initio molecular dynamics simulation of redox reactions in solution journal July 2005
Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes journal June 2005
Special points for Brillouin-zone integrations journal June 1976
The Potential of Zero Charge book January 2002
Ab Initio Molecular Dynamics Simulations of the Adsorption of H2 on Palladium Surfaces journal May 2010
Reconstruction of charged surfaces: General trends and a case study of Pt(110) and Au(110) journal December 2003
Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations journal October 2010
Standard hydrogen electrode and potential of zero charge in density functional calculations journal September 2011
Designed nonlocal pseudopotentials for enhanced transferability journal May 1999
Modeling the electrified solid–liquid interface journal November 2008
Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory journal June 2008
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal September 1992
Ion adsorption at a metallic electrode: an ab initio based simulation study journal September 2009
Measurement of the surface charge density of CO-saturated Pt(111) electrodes as a function of potential: the potential of zero charge of Pt(111) journal November 2004
Technical cost analysis for PEM fuel cells journal June 2002
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode journal November 2004
Towards the computational design of solid catalysts journal April 2009
First Principles Analysis of the Electrocatalytic Oxidation of Methanol and Carbon Monoxide journal November 2007
Potentials of Zero Charge for Platinum(111)−Aqueous Interfaces:  A Combined Assessment from In-Situ and Ultrahigh-Vacuum Measurements journal June 1998
Joint Density-Functional Theory:  Ab Initio Study of Cr 2 O 3 Surface Chemistry in Solution journal August 2005
Towards an understanding of induced-charge electrokinetics at large applied voltages in concentrated solutions journal November 2009
Classical Density-Functional Theory of Inhomogeneous Water Including Explicit Molecular Structure and Nonlinear Dielectric Response journal February 2010
Joint density-functional theory for electronic structure of solvated systems journal May 2007
Properties of metal–water interfaces studied from first principles journal December 2009
Density functional theory for efficientab initio molecular dynamics simulations in solution journal April 2002
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach journal March 2006
Optimized pseudopotentials journal January 1990
First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure journal April 2006
A Gouy–Chapman–Stern model of the double layer at a (metal)/(ionic liquid) interface journal February 2008
The Nature of a Wet Electron journal February 1996
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Cyclic Voltammograms for H on Pt(111) and Pt(100) from First Principles journal September 2007

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Related Subjects

catalysis (homogeneous)
catalysis (heterogeneous)
energy storage (including batteries and capacitors)
hydrogen and fuel cells
defects
charge transport
membrane
materials and chemistry by design
synthesis (novel materials)
synthesis (self-assembly)
synthesis (scalable processing)