Main Descriptors To Correlate Structures with the Performances of Electrocatalysts

An Element-Based Generalized Coordination Number for Predicting the Oxygen Binding Energy on Pt3M (M = Co, Ni, or Cu) Alloy Nanoparticles

(2021) Yusuke Nanba et al.   ACS Omega

Oxygen Reduction Electrocatalysts toward Practical Fuel Cells: Progress and Perspectives

(2021) Shahid Zaman et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Selectivity Map for the Late Stages of CO and CO2 Reduction to C2 Species on Cu Electrodes

(2021) Oriol Piqué et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Why approximating electrocatalytic activity by a single free‐energy change is insufficient

(2021) Kai S. Exner   ELECTROCHIMICA ACTA

Non-Zero Binding Enhances Kinetics of Catalysis: Machine Learning Analysis on the Experimental Hydrogen Binding Energy of Platinum

(2021) Hideshi Ooka et al.   ACS Catalysis

Observation of a potential-dependent switch of water-oxidation mechanism on Co-oxide-based catalysts

(2021) Chaochao Lang et al.   Chem

Spin pinning effect to reconstructed oxyhydroxide layer on ferromagnetic oxides for enhanced water oxidation

(2021) Tianze Wu et al.   Nature Communications

Predicted Optimal Bifunctional Electrocatalysts for the Hydrogen Evolution Reaction and the Oxygen Evolution Reaction Using Chalcogenide Heterostructures Based on Machine Learning Analysis of in Silico Quantum Mechanics Based High Throughput Screening

(2020) Lei Ge et al.   Journal of Physical Chemistry Letters

Sequential Spin State Transition and Intermetallic Charge Transfer in PbCoO3

(2020) Zhehong Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates

(2020) Wang Gao et al.   Nature Communications

An Ir/Ni(OH) 2 Heterostructured Electrocatalyst for the Oxygen Evolution Reaction: Breaking the Scaling Relation, Stabilizing Iridium(V), and Beyond

(2020) Guoqiang Zhao et al.   ADVANCED MATERIALS

Does a Thermoneutral Electrocatalyst Correspond to the Apex of a Volcano Plot for a Simple Two‐Electron Process?

(2020) Kai S. Exner   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Accelerated discovery of CO2 electrocatalysts using active machine learning

(2020) Miao Zhong et al.   NATURE

Recent Progress in the Development of Screening Methods to Identify Electrode Materials for the Oxygen Evolution Reaction

(2020) Kai S. Exner   ADVANCED FUNCTIONAL MATERIALS

Tuning electronic correlations of ultra-small IrO2 nanoparticles with La and Pt for enhanced oxygen evolution performance and long-durable stability in acidic media

(2020) Shaoyun Hao et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Tailoring the d-Band Centers Endows (NixFe1–x)2P Nanosheets with Efficient Oxygen Evolution Catalysis

(2020) Shanfu Sun et al.   ACS Catalysis

Hydrogen Spillover to Oxygen Vacancy of TiO2–xHy/Fe: Breaking the Scaling Relationship of Ammonia Synthesis

(2020) Chengliang Mao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Two Spin-State Crystallizations in LaCoO3

(2020) Akihiko Ikeda et al.   PHYSICAL REVIEW LETTERS

A Universal Descriptor for the Screening of Electrode Materials for Multiple-Electron Processes: Beyond the Thermodynamic Overpotential

(2020) Kai S. Exner   ACS Catalysis

Assessing Correlations of Perovskite Catalytic Performance with Electronic Structure Descriptors

(2019) Ryan Jacobs et al.   CHEMISTRY OF MATERIALS

Optimising surface d charge of AuPd nanoalloy catalysts for enhanced catalytic activity

(2019) Xiaojuan Zhu et al.   Nature Communications

The Carboxylate Ligand as an Oxide Relay in Catalytic Water Oxidation

(2019) Shaoqi Zhan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct magnetic enhancement of electrocatalytic water oxidation in alkaline media

(2019) Felipe A. Garcés-Pineda et al.   Nature Energy

Pd–Ag Alloy Electrocatalysts for CO2 Reduction: Composition Tuning to Break the Scaling Relationship

(2019) Jiachang Zeng et al.   ACS Applied Materials & Interfaces

Toward Electrochemical Studies on the Nanometer and Atomic Scales: Progress, Challenges, and Opportunities

(2019) Sergei V. Kalinin et al.   ACS Nano

Using Artificial Intelligence To Forecast Water Oxidation Catalysts

(2019) Regina Palkovits et al.   ACS Catalysis

Dual-Descriptor Tailoring: The Hydroxyl Adsorption Energy-Dependent Hydrogen Evolution Kinetics of High-Valance State Doped Ni3N in Alkaline Media

(2019) Bao Zhang et al.   ACS Catalysis

Recent Advances in Electrocatalytic Hydrogen Evolution Using Nanoparticles

(2019) Jing Zhu et al.   CHEMICAL REVIEWS

Shift of the Optimum Binding Energy at Higher Rates of Catalysis

(2019) Hideshi Ooka et al.   Journal of Physical Chemistry Letters

Strategies to break linear scaling relationships

(2019) Javier Pérez-Ramírez et al.   Nature Catalysis

A Challenge to the G ∼ 0 Interpretation of Hydrogen Evolution

(2019) Per Lindgren et al.   ACS Catalysis

Shape Stability of Octahedral PtNi Nanocatalysts for Electrochemical Oxygen Reduction Reaction Studied by in situ Transmission Electron Microscopy

(2018) Martin Gocyla et al.   ACS Nano

Superexchange Effects on Oxygen Reduction Activity of Edge-Sharing [Co x Mn1− x O6 ] Octahedra in Spinel Oxide

(2018) Ye Zhou et al.   ADVANCED MATERIALS

Tailoring the d-Band Centers Enables Co4 N Nanosheets To Be Highly Active for Hydrogen Evolution Catalysis

(2018) Zhiyan Chen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Enabling Generalized Coordination Numbers to Describe Strain Effects

(2018) Federico Calle-Vallejo et al.   ChemSusChem

Principles determining the activity of magnetic oxides for electron transfer reactions

(2018) Jose Gracia et al.   JOURNAL OF CATALYSIS

Bond-Energy-Integrated Descriptor for Oxygen Electrocatalysis of Transition Metal Oxides

(2018) Deyao Wu et al.   Journal of Physical Chemistry Letters

Pd-Containing Nanostructures for Electrochemical CO2 Reduction Reaction

(2018) Dunfeng Gao et al.   ACS Catalysis

Charge-transfer-energy-dependent oxygen evolution reaction mechanisms for perovskite oxides

(2017) Wesley T. Hong et al.   Energy & Environmental Science

Identifying and Breaking Scaling Relations in Molecular Catalysis of Electrochemical Reactions

(2017) Michael L. Pegis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spin dependent interactions catalyse the oxygen electrochemistry

(2017) J. Gracia   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Orbitalwise Coordination Number for Predicting Adsorption Properties of Metal Nanocatalysts

(2017) Xianfeng Ma et al.   PHYSICAL REVIEW LETTERS

Structural and Electronic Descriptors of Catalytic Activity of Graphene-Based Materials: First-Principles Theoretical Analysis

(2017) S. Sinthika et al.   Small

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

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

Water Splitting with an Enhanced Bifunctional Double Perovskite

(2017) Jian Wang et al.   ACS Catalysis

Quantitative Coordination–Activity Relations for the Design of Enhanced Pt Catalysts for CO Electro-oxidation

(2017) Federico Calle-Vallejo et al.   ACS Catalysis

Interfacial water reorganization as a pH-dependent descriptor of the hydrogen evolution rate on platinum electrodes

(2017) Isis Ledezma-Yanez et al.   Nature Energy

Spatially Resolved Quantification of the Surface Reactivity of Solid Catalysts

(2016) Bing Huang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Iridium Oxide for the Oxygen Evolution Reaction: Correlation between Particle Size, Morphology, and the Surface Hydroxo Layer from Operando XAS

(2016) Daniel F. Abbott et al.   CHEMISTRY OF MATERIALS

Generalized Surface Coordination Number as an Activity Descriptor for CO2 Reduction on Cu Surfaces

(2016) Zhonglong Zhao et al.   Journal of Physical Chemistry C

Establishing and Understanding Adsorption–Energy Scaling Relations with Negative Slopes

(2016) Hai-Yan Su et al.   Journal of Physical Chemistry Letters

Identification of Surface Reactivity Descriptor for Transition Metal Oxides in Oxygen Evolution Reaction

(2016) Hua Bing Tao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Breaking scaling relations to achieve low-temperature ammonia synthesis through LiH-mediated nitrogen transfer and hydrogenation

(2016) Peikun Wang et al.   Nature Chemistry

Interfacial electronic effects control the reaction selectivity of platinum catalysts

(2016) Guangxu Chen et al.   NATURE MATERIALS

Direct and continuous strain control of catalysts with tunable battery electrode materials

(2016) Haotian Wang et al.   SCIENCE

Tuning the activity of Pt alloy electrocatalysts by means of the lanthanide contraction

(2016) M. Escudero-Escribano et al.   SCIENCE

Homogeneously dispersed multimetal oxygen-evolving catalysts

(2016) B. Zhang et al.   SCIENCE

Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction

(2016) Mufan Li et al.   SCIENCE

High-performance non-spinel cobalt–manganese mixed oxide-based bifunctional electrocatalysts for rechargeable zinc–air batteries

(2016) Xien Liu et al.   Nano Energy

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

(2015) Andrew J. Medford et al.   JOURNAL OF CATALYSIS

Descriptors of Oxygen-Evolution Activity for Oxides: A Statistical Evaluation

(2015) Wesley T. Hong et al.   Journal of Physical Chemistry C

A mini review on nickel-based electrocatalysts for alkaline hydrogen evolution reaction

(2015) Ming Gong et al.   Nano Research

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

(2015) Federico Calle-Vallejo et al.   Nature Chemistry

Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

(2015) F. Calle-Vallejo et al.   SCIENCE

Guidelines for the Rational Design of Ni-Based Double Hydroxide Electrocatalysts for the Oxygen Evolution Reaction

(2015) Oscar Diaz-Morales et al.   ACS Catalysis

New design paradigm for heterogeneous catalysts

(2015) Aleksandra Vojvodic et al.   National Science Review

In Situ Observation of Surface Species on Iridium Oxide Nanoparticles during the Oxygen Evolution Reaction

(2014) Hernan G. Sanchez Casalongue et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers

(2014) Federico Calle-Vallejo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Effects ofd-band shape on the surface reactivity of transition-metal alloys

(2014) Hongliang Xin et al.   PHYSICAL REVIEW B

Highly Crystalline Multimetallic Nanoframes with Three-Dimensional Electrocatalytic Surfaces

(2014) C. Chen et al.   SCIENCE

Nanoscale nickel oxide/nickel heterostructures for active hydrogen evolution electrocatalysis

(2014) Ming Gong et al.   Nature Communications

Volcano plots in hydrogen electrocatalysis – uses and abuses

(2014) Paola Quaino et al.   Beilstein Journal of Nanotechnology

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

Pt Skin Versus Pt Skeleton Structures of Pt3Sc as Electrocatalysts for Oxygen Reduction

(2013) T. P. Johansson et al.   TOPICS IN CATALYSIS

Double perovskites as a family of highly active catalysts for oxygen evolution in alkaline solution

(2013) Alexis Grimaud et al.   Nature Communications

Enhancing the Alkaline Hydrogen Evolution Reaction Activity through the Bifunctionality of Ni(OH)2/Metal Catalysts

(2012) N. Danilovic et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications

(2012) Timo Hofmann et al.   Journal of Physical Chemistry C

Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts

(2012) Andrew A. Peterson et al.   Journal of Physical Chemistry Letters

Analysis of electrocatalytic reaction schemes: distinction between rate-determining and potential-determining steps

(2012) Marc T. M. Koper   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

Trends in activity for the water electrolyser reactions on 3d M(Ni,Co,Fe,Mn) hydr(oxy)oxide catalysts

(2012) Ram Subbaraman et al.   NATURE MATERIALS

Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces

(2012) F. Calle-Vallejo et al.   PHYSICAL REVIEW LETTERS

Isolated Metal Atom Geometries as a Strategy for Selective Heterogeneous Hydrogenations

(2012) Georgios Kyriakou et al.   SCIENCE

Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces

(2012) Venkatasubramanian Viswanathan et al.   ACS Catalysis

Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4

(2011) Lars C. Grabow et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

(2011) Yueh-Lin Lee et al.   Energy & Environmental Science

Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries

(2011) Jin Suntivich et al.   Nature Chemistry

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Optimizing Perovskites for the Water-Splitting Reaction

(2011) A. Vojvodic et al.   SCIENCE

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles

(2011) J. Suntivich et al.   SCIENCE

The Mechanism of Water Oxidation: From Electrolysis via Homogeneous to Biological Catalysis

(2010) Holger Dau et al.   ChemCatChem

Communications: Exceptions to the d-band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal d-states

(2010) Hongliang Xin et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamic theory of multi-electron transfer reactions: Implications for electrocatalysis

(2010) Marc T.M. Koper   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

(2010) Egill Skúlason et al.   Journal of Physical Chemistry C

Lattice-strain control of the activity in dealloyed core–shell fuel cell catalysts

(2010) Peter Strasser et al.   Nature Chemistry

Combination of Lightweight Elements and Nanostructured Materials for Batteries

(2009) Jun Chen et al.   ACCOUNTS OF CHEMICAL RESEARCH

Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Brønsted-Evans-Polanyi Relations: A Theoretical Insight

(2009) David Loffreda et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides

(2009) A. Vojvodic et al.   PHYSICAL REVIEW LETTERS

Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces

(2008) Eva M. Fernández et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecular Catalysis of Electrochemical Reactions. Mechanistic Aspects

(2008) Jean-Michel Savéant   CHEMICAL REVIEWS

Challenges in Modeling Materials Properties Without Experimental Input

(2008) E. A. Carter   SCIENCE

Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene

(2008) F. Studt et al.   SCIENCE