Quantifying robustness of DFT predicted pathways and activity determining elementary steps for electrochemical reactions

Maximal Predictability Approach for Identifying the Right Descriptors for Electrocatalytic Reactions

(2018) Dilip Krishnamurthy et al.   Journal of Physical Chemistry Letters

Calculations of Product Selectivity in Electrochemical CO2 Reduction

(2018) Javed Hussain et al.   ACS Catalysis

A Universal Approach To Determine the Free Energy Diagram of an Electrocatalytic Reaction

(2018) Kai S. Exner et al.   ACS Catalysis

Computational Comparison of Late Transition Metal (100) Surfaces for the Electrocatalytic Reduction of CO to C2 Species

(2018) Selwyn Hanselman et al.   ACS Energy Letters

Quantifying Confidence in DFT Predicted Surface Pourbaix Diagrams of Transition Metal Electrode-Electrolyte Interfaces

(2018) Olga Vinogradova et al.   LANGMUIR

Quantifying Confidence in DFT Predicted Surface Pourbaix Diagrams and Associated Reaction Pathways for Chlorine Evolution

(2018) Vaidish Sumaria et al.   ACS Catalysis

Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO2(110)

(2017) Joseph A. Gauthier et al.   Journal of Physical Chemistry C

Importance of Solvation for the Accurate Prediction of Oxygen Reduction Activities of Pt-Based Electrocatalysts

(2017) Zheng-Da He et al.   Journal of Physical Chemistry Letters

One- or Two-Electron Water Oxidation, Hydroxyl Radical, or H2O2 Evolution

(2017) Samira Siahrostami et al.   Journal of Physical Chemistry Letters

Combining theory and experiment in electrocatalysis: Insights into materials design

(2017) Zhi Wei Seh et al.   SCIENCE

Proton-coupled electron transfer in the electrocatalysis of CO2 reduction: prediction of sequential vs. concerted pathways using DFT

(2017) Adrien J. Göttle et al.   Chemical Science

How covalence breaks adsorption-energy scaling relations and solvation restores them

(2017) Federico Calle-Vallejo et al.   Chemical Science

Full Free Energy Diagram of an Electrocatalytic Reaction over a Single-Crystalline Model Electrode

(2017) Kai S. Exner et al.   ChemElectroChem

A highly active and stable IrO x /SrIrO 3 catalyst for the oxygen evolution reaction

(2016) Linsey C. Seitz et al.   SCIENCE

Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction

(2016) Siddharth Deshpande et al.   ACS Catalysis

Characterization of oxygenated species at water/Pt(111) interfaces from DFT energetics and XPS simulations

(2016) Zhenhua Zeng et al.   Nano Energy

Selective Electrochemical Generation of Hydrogen Peroxide from Water Oxidation

(2015) Venkatasubramanian Viswanathan et al.   Journal of Physical Chemistry Letters

mBEEF: An accurate semi-local Bayesian error estimation density functional

(2014) Jess Wellendorff et al.   JOURNAL OF CHEMICAL PHYSICS

Unifying Kinetic and Thermodynamic Analysis of 2 e– and 4 e– Reduction of Oxygen on Metal Surfaces

(2014) Heine A. Hansen et al.   Journal of Physical Chemistry C

Beyond the volcano limitations in electrocatalysis – oxygen evolution reaction

(2014) Niels Bendtsen Halck et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessing the reliability of calculated catalytic ammonia synthesis rates

(2014) A. J. Medford et al.   SCIENCE

Enthalpies and Entropies of Adsorption on Well-Defined Oxide Surfaces: Experimental Measurements

(2013) Charles T. Campbell et al.   CHEMICAL REVIEWS

Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO2 Reduction to CO

(2013) Heine A. Hansen et al.   Journal of Physical Chemistry Letters

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic

(2013) David T. Limmer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Unifying Solution and Surface Electrochemistry: Limitations and Opportunities in Surface Electrocatalysis

(2013) Venkatasubramanian Viswanathan et al.   TOPICS IN CATALYSIS

First-principles computational electrochemistry: Achievements and challenges

(2012) Federico Calle-Vallejo et al.   ELECTROCHIMICA ACTA

Understanding the electrocatalysis of oxygen reduction on platinum and its alloys

(2012) Ifan E. L. Stephens et al.   Energy & Environmental Science

Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111)

(2012) Venkatasubramanian Viswanathan et al.   Journal of Physical Chemistry C

Unifying the 2e– and 4e– Reduction of Oxygen on Metal Surfaces

(2012) Venkatasubramanian Viswanathan et al.   Journal of Physical Chemistry Letters

First principles study of sulfuric acid anion adsorption on a Pt(111) electrode

(2012) Ryosuke Jinnouchi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Construction of New Electronic Density Functionals with Error Estimation Through Fitting

(2012) V. Petzold et al.   TOPICS IN CATALYSIS

Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces

(2012) Venkatasubramanian Viswanathan et al.   ACS Catalysis

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

Structural effects on the surface oxidation processes at Pt single-crystal electrodes studied by X-ray photoelectron spectroscopy

(2011) Mitsuru Wakisaka et al.   Energy & Environmental Science

Tuning the Activity of Pt(111) for Oxygen Electroreduction by Subsurface Alloying

(2011) Ifan E. L. Stephens et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A theoretical evaluation of possible transition metal electro-catalysts for N2reduction

(2011) Egill Skúlason et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solvation and Zero-Point-Energy Effects on OH(ads) Reduction on Pt(111) Electrodes

(2010) Alfred B. Anderson et al.   Journal of Physical Chemistry C

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction

(2009) Jeff Greeley et al.   Journal of Physical Chemistry C

Active Sites for the Oxygen Reduction Reaction on the Low and High Index Planes of Palladium

(2009) Shinpei Kondo et al.   Journal of Physical Chemistry C

Improving Electrocatalysts for O2Reduction by Fine-Tuning the Pt−Support Interaction: Pt Monolayer on the Surfaces of a Pd3Fe(111) Single-Crystal Alloy

(2009) Wei-Ping Zhou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Identification and Quantification of Oxygen Species Adsorbed on Pt(111) Single-Crystal and Polycrystalline Pt Electrodes by Photoelectron Spectroscopy

(2009) Mitsuru Wakisaka et al.   LANGMUIR

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

(2009) J. Greeley et al.   Nature Chemistry

Formation energies of rutile metal dioxides using density functional theory

(2009) J. I. Martínez et al.   PHYSICAL REVIEW B

Influence of water on elementary reaction steps in electrocatalysis

(2008) Yoshihiro Gohda et al.   FARADAY DISCUSSIONS

First-Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111)

(2008) Michael J. Janik et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE