相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Inner Layer Capacitance of Organic Electrolytes from Constant Voltage Molecular Dynamics
Yi-Jung Tu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2020)
Fingerprint Voltammograms of Copper Single Crystals under Alkaline Conditions: A Fundamental Mechanistic Analysis
Aarti Tiwari et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Double layer charging driven carbon dioxide adsorption limits the rate of electrochemical carbon dioxide reduction on Gold
Stefan Ringe et al.
NATURE COMMUNICATIONS (2020)
High-Entropy Alloys as Catalysts for the CO2 and CO Reduction Reactions
Jack K. Pedersen et al.
ACS CATALYSIS (2020)
Realistic Cyclic Voltammograms from Ab Initio Simulations in Alkaline and Acidic Electrolytes
Jan Rossmeisl et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2020)
Electrosorption at metal surfaces from first principles
Nicolas G. Hoermann et al.
NPJ COMPUTATIONAL MATERIALS (2020)
Solvent-Aware Interfaces in Continuum Solvation
Oliviero Andreussi et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Phase field parameters for battery compounds from first-principles calculations
Nicolas G. Hoermann et al.
PHYSICAL REVIEW MATERIALS (2019)
Practical Considerations for Continuum Models Applied to Surface Electrochemistry
Joseph A. Gauthier et al.
CHEMPHYSCHEM (2019)
Coupling of Surface Chemistry and Electric Double Layer at TiO2 Electrochemical Interfaces
Chao Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
First-principles-based multiscale modelling of heterogeneous catalysis
Albert Bruix et al.
NATURE CATALYSIS (2019)
Ab Initio Cyclic Voltammetry on Cu(111), Cu(100) and Cu(110) in Acidic, Neutral and Alkaline Solutions
Alexander Bagger et al.
CHEMPHYSCHEM (2019)
Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics
Joseph A. Gauthier et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
Nicolas G. Hoermann et al.
NPJ COMPUTATIONAL MATERIALS (2019)
Understanding the electrochemical double layer at the hematite/water interface: A first principles molecular dynamics study
Kanchan Ulman et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Grand canonical simulations of electrochemical interfaces in implicit solvation models
Nicolas G. Hormann et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Continuum models of the electrochemical diffuse layer in electronic-structure calculations
Francesco Nattino et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models
Joseph A. Gauthier et al.
ACS CATALYSIS (2019)
Recent progress on first-principles simulations of voltammograms
Yawei Li et al.
CURRENT OPINION IN ELECTROCHEMISTRY (2019)
Understanding cation effects in electrochemical CO2 reduction
Stefan Ringe et al.
ENERGY & ENVIRONMENTAL SCIENCE (2019)
Jacob's Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties
Lorena Vega et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations
Ravishankar Sundararaman et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory
Per S. Schmidt et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Controlled-Potential Simulation of Elementary Electrochemical Reactions: Proton Discharge on Metal Surfaces
Georg Kastlunger et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential
Assil Bouzid et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution
Haochen Zhang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Performance of the strongly constrained and appropriately normed density functional for solid-state materials
Eric B. Isaacs et al.
PHYSICAL REVIEW MATERIALS (2018)
Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction
Jianfeng Huang et al.
NATURE COMMUNICATIONS (2018)
Precision and efficiency in solid-state pseudopotential calculations
Gianluca Prandini et al.
NPJ COMPUTATIONAL MATERIALS (2018)
The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface
Yuan Ping et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement
Ravishankar Sundararaman et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions
Stefan Ringe et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry
Ravishankar Sundararaman et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations
Giuseppe Fisicaro et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Electrochemical Capacitance of CO-Terminated Pt(111) Dominated by the CO-Solvent Gap
Ravishankar Sundararaman et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
High-throughput screening of bimetallic catalysts enabled by machine learning
Zheng Li et al.
JOURNAL OF MATERIALS CHEMISTRY A (2017)
Quantum-continuum simulation of underpotential deposition at electrified metal-solution interfaces
Stephen E. Weitzner et al.
NPJ COMPUTATIONAL MATERIALS (2017)
Voltage-dependent cluster expansion for electrified solid-liquid interfaces: Application to the electrochemical deposition of transition metals
Stephen E. Weitzner et al.
PHYSICAL REVIEW B (2017)
JDFTx: Software for joint density-functional theory
Ravishankar Sundararaman et al.
SOFTWAREX (2017)
pH and Alkali Cation Effects on the Pt Cyclic Voltammogram Explained Using Density Functional Theory
Ian T. McCrum et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Theoretical Analysis of Electrochemical Formation and Phase Transition of Oxygenated Adsorbates on Pt(111)
Junxiang Chen et al.
ACS APPLIED MATERIALS & INTERFACES (2016)
Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis
Karsten Reuter
CATALYSIS LETTERS (2016)
Hydrogen and halide co-adsorption on Pt(111) in an electrochemical environment: a computational perspective
Florian Gossenberger et al.
ELECTROCHIMICA ACTA (2016)
A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments
G. Fisicaro et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
pH in Grand Canonical Statistics of an Electrochemical Interface
Martin Hangaard Hansen et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
First Principles Simulations of Cyclic Voltammograms on Stepped Pt(553) and Pt(533) Electrode Surfaces
Ian T. McCrum et al.
CHEMELECTROCHEM (2016)
Using Implicit Solvent in Ab Initio Electrochemical Modeling: Investigating Li+/Li Electrochemistry at a Li/Solvent Interface
Nicolas Lespes et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Theoretical Study of EMIM+ Adsorption on Silver Electrode Surfaces
Makoto Urushihara et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Some challenges in the first-principles modeling of structures and processes in electrochemical energy storage and transfer
Nicolas G. Hoermann et al.
JOURNAL OF POWER SOURCES (2015)
Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches
Stephan N. Steinmann et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Equilibrium coverage of halides on metal electrodes
Florian Gossenberger et al.
SURFACE SCIENCE (2015)
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
Scott Kirklin et al.
npj Computational Materials (2015)
Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics
Jun Cheng et al.
ACCOUNTS OF CHEMICAL RESEARCH (2014)
Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies
Nicephore Bonnet et al.
ELECTROCHIMICA ACTA (2014)
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
Kiran Mathew et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Simplified continuum solvent model with a smooth cavity based on volumetric data
Alexander Held et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Halide adsorption on close-packed metal electrodes
Tanglaw Roman et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Change of the work function of platinum electrodes induced by halide adsorption
Florian Gossenberger et al.
BEILSTEIN JOURNAL OF NANOTECHNOLOGY (2014)
An ab initio study of surface electrochemical disproportionation: The case of a water monolayer adsorbed on a Pd(111) surface
Jean-Sebastien Filhol et al.
CATALYSIS TODAY (2013)
Ab initio molecular dynamics study of the Helmholtz layer formed on solid-liquid interfaces and its capacitance
Yasunobu Ando et al.
CHEMICAL PHYSICS LETTERS (2013)
Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals
Patanachai Janthon et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Using Gibbs Energies to Calculate the Pt(111) Hupd Cyclic Voltammogram
Haleema Aied Asiri et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Simulations of Cyclic Voltammetry for Electric Double Layers in Asymmetric Electrolytes: A Generalized Modified Poisson-Nernst-Planck Model
Hainan Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
pH in atomic scale simulations of electrochemical interfaces
Jan Rossmeisl et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions
Nicephore Bonnet et al.
PHYSICAL REVIEW LETTERS (2013)
Charge Fluctuations in Nanoscale Capacitors
David T. Limmer et al.
PHYSICAL REVIEW LETTERS (2013)
Revised self-consistent continuum solvation in electronic-structure calculations
Oliviero Andreussi et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111)
Venkatasubramanian Viswanathan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge
Kendra Letchworth-Weaver et al.
PHYSICAL REVIEW B (2012)
An ab initio study of electrochemical vs. electromechanical properties: the case of CO adsorbed on a Pt(111) surface
M. Mamatkulov et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Standard hydrogen electrode and potential of zero charge in density functional calculations
Vladimir Tripkovic et al.
PHYSICAL REVIEW B (2011)
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
Andrew A. Peterson et al.
ENERGY & ENVIRONMENTAL SCIENCE (2010)
Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)
Ya-Hui Fang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
Axel van de Walle
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY (2009)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Towards the computational design of solid catalysts
J. K. Norskov et al.
NATURE CHEMISTRY (2009)
Alloys of platinum and early transition metals as oxygen reduction electrocatalysts
J. Greeley et al.
NATURE CHEMISTRY (2009)
First principles studies of the potential-induced lifting of the Au(100) surface reconstruction
Sudha Venkatachalam et al.
CHEMICAL PHYSICS LETTERS (2008)
Adsorption of chlorine on Ag(111): No subsurface Cl at low coverage
Paola Gava et al.
PHYSICAL REVIEW B (2008)
Cyclic voltammograms for H on Pt(111) and Pt(100) from first principles
G. S. Karlberg et al.
PHYSICAL REVIEW LETTERS (2007)
Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111)
Jan Rossmeisl et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Oxidation energies of transition metal oxides within the GGA+U framework
Lei Wang et al.
PHYSICAL REVIEW B (2006)
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
M Otani et al.
PHYSICAL REVIEW B (2006)
Trends in the exchange current for hydrogen evolution
JK Norskov et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2005)
Origin of the overpotential for oxygen reduction at a fuel-cell cathode
JK Norskov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Reconstruction of charged surfaces: General trends and a case study of Pt(110) and Au(110)
AY Lozovoi et al.
PHYSICAL REVIEW B (2003)
Composition, structure, and stability of RuO2(110) as a function of oxygen pressure -: art. no. 035406
K Reuter et al.
PHYSICAL REVIEW B (2002)
Ordered anion adlayers on metal electrode surfaces
OM Magnussen
CHEMICAL REVIEWS (2002)
Static and dynamic Monte Carlo simulations of Br electrodeposition on Ag(100)
SJ Mitchell et al.
SURFACE SCIENCE (2001)
Dynamics of Br electrosorption on single-crystal Ag(100): a computational study
SJ Mitchell et al.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2000)
分享论文
