Influence of Fe and Ni Doping on the OER Performance at the Co3O4(001) Surface: Insights from DFT+U Calculations

Active electron density modulation of Co3O4 based catalysts endows highly oxygen evolution capability

(2020) Dong He et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2020) Kai S. Exner   ACS Catalysis

Redox-Inert Fe3+ in Octahedral Sites of Co-Fe Spinel Oxides with Enhanced Oxygen Catalytic Activity for Rechargeable Zn-Air Batteries

(2019) Zhao-Qing Liu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Insights into the Electrochemical Oxygen Evolution Reaction with ab Initio Calculations and Microkinetic Modeling: Beyond the Limiting Potential Volcano

(2019) Colin F. Dickens et al.   Journal of Physical Chemistry C

Implicit self-consistent electrolyte model in plane-wave density-functional theory

(2019) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Selective Solvent-Induced Stabilization of Polar Oxide Surfaces in an Electrochemical Environment

(2018) Su-Hyun Yoo et al.   PHYSICAL REVIEW LETTERS

Kinetics-Based Computational Catalyst Design Strategy for the Oxygen Evolution Reaction on Transition-Metal Oxide Surfaces

(2018) Craig P. Plaisance et al.   Journal of Physical Chemistry C

Surface Termination and Composition Control of Activity of the CoxNi1–xFe2O4(001) Surface for Water Oxidation: Insights from DFT+U Calculations

(2018) Hamidreza Hajiyani 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

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

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

A Density Functional + U Assessment of Oxygen Evolution Reaction Mechanisms on β-NiOOH

(2017) Alexander J. Tkalych et al.   ACS Catalysis

Oxygen and hydrogen evolution reactions on Ru, RuO 2 , Ir, and IrO 2 thin film electrodes in acidic and alkaline electrolytes: A comparative study on activity and stability

(2016) Serhiy Cherevko et al.   CATALYSIS TODAY

Quantum chemistry of the oxygen evolution reaction on cobalt(ii,iii) oxide – implications for designing the optimal catalyst

(2016) Craig P. Plaisance et al.   FARADAY DISCUSSIONS

Surface Proton Hopping and Fast-Kinetics Pathway of Water Oxidation on Co3O4 (001) Surface

(2016) Hieu H. Pham et al.   ACS Catalysis

Quantum chemistry of the oxygen evolution reaction on cobalt(ii,iii) oxide – implications for designing the optimal catalyst

(2016) Craig P. Plaisance et al.   FARADAY DISCUSSIONS

Uncovering the prominent role of metal ions in octahedral versus tetrahedral sites of cobalt–zinc oxide catalysts for efficient oxidation of water

(2016) Prashanth W. Menezes et al.   Journal of Materials Chemistry A

Beyond the top of the volcano? – A unified approach to electrocatalytic oxygen reduction and oxygen evolution

(2016) Michael Busch et al.   Nano Energy

Activity of Water Oxidation on Pure and (Fe, Ni, and Cu)-Substituted Co3O4

(2016) Pallavi Bothra et al.   ACS Energy Letters

Electrodeposited NixCo3−xO4 nanostructured films as bifunctional oxygen electrocatalysts

(2015) Timothy N. Lambert et al.   CHEMICAL COMMUNICATIONS

Toward the rational design of non-precious transition metal oxides for oxygen electrocatalysis

(2015) Wesley T. Hong et al.   Energy & Environmental Science

Cobalt Spinel at Various Redox Conditions: DFT+U Investigations into the Structure and Surface Thermodynamics of the (100) Facet

(2015) Filip Zasada et al.   Journal of Physical Chemistry C

DFT+U Study of the Surface Structure and Stability of Co3O4(110): Dependence on U

(2015) Sencer Selcuk et al.   Journal of Physical Chemistry C

Structure Sensitivity of the Oxygen Evolution Reaction Catalyzed by Cobalt(II,III) Oxide

(2015) Craig P. Plaisance et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

In Operando Identification of Geometrical-Site-Dependent Water Oxidation Activity of Spinel Co3O4

(2015) Hsin-Yi Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Benchmarking Hydrogen Evolving Reaction and Oxygen Evolving Reaction Electrocatalysts for Solar Water Splitting Devices

(2015) Charles C. L. McCrory et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Facet-dependent activity and stability of Co3O4 nanocrystals towards the oxygen evolution reaction

(2015) Zhu Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Water interaction with perfect and fluorine-doped Co3O4 (100) surface

(2015) G.A. Kaptagay et al.   SOLID STATE IONICS

Unusual synergistic effects upon incorporation of Fe and/or Ni into mesoporous Co3O4for enhanced oxygen evolution

(2014) Changlong Xiao et al.   CHEMICAL COMMUNICATIONS

Influence of Fe Doping on Structure and Water Oxidation Activity of Nanocast Co3O4

(2014) Tobias Grewe et al.   CHEMISTRY OF MATERIALS

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Beyond the volcano limitations in electrocatalysis – oxygen evolution reaction

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

Electrochemical tuning of layered lithium transition metal oxides for improvement of oxygen evolution reaction

(2014) Zhiyi Lu et al.   Nature Communications

Unraveling the Catalytic Mechanism of Co3O4 for the Oxygen Evolution Reaction in a Li–O2 Battery

(2014) Jinzhen Zhu et al.   ACS Catalysis

Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water

(2013) Michal Bajdich et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Probing the surface phase diagram of Fe3O4(001) towards the Fe-rich limit: Evidence for progressive reduction of the surface

(2013) Zbynek Novotny et al.   PHYSICAL REVIEW B

Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides

(2012) Mónica García-Mota et al.   Journal of Physical Chemistry C

Water Adsorption and Oxidation at the Co3O4 (110) Surface

(2012) Jia Chen et al.   Journal of Physical Chemistry Letters

Synthesis and Activities of Rutile IrO2 and RuO2 Nanoparticles for Oxygen Evolution in Acid and Alkaline Solutions

(2012) Youngmin Lee et al.   Journal of Physical Chemistry Letters

Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis

(2012) Peilin Liao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Opportunities and challenges for a sustainable energy future

(2012) Steven Chu et al.   NATURE

Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis

(2012) Hai-Yan Su et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Formal Valence,3d-Electron Occupation, and Charge-Order Transitions

(2012) Yundi Quan et al.   PHYSICAL REVIEW LETTERS

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

Simple, Unambiguous Theoretical Approach to Oxidation State Determination via First-Principles Calculations

(2011) Patrick H.-L. Sit et al.   INORGANIC CHEMISTRY

CuxCo3−xO4 (0 ≤x < 1) nanoparticles for oxygen evolution in high performance alkaline exchange membrane water electrolysers

(2011) Xu Wu et al.   JOURNAL OF MATERIALS CHEMISTRY

Electronic structure and bonding properties of cobalt oxide in the spinel structure

(2011) Jia Chen et al.   PHYSICAL REVIEW B

NixCo3−xO4 Nanowire Arrays for Electrocatalytic Oxygen Evolution

(2010) Yanguang Li et al.   ADVANCED MATERIALS

Periodic density functional study of Co3O4 surfaces

(2010) Alejandro Montoya et al.   CHEMICAL PHYSICS LETTERS

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

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

Periodic Density Functional Theory and Atomistic Thermodynamic Studies of Cobalt Spinel Nanocrystals in Wet Environment: Molecular Interpretation of Water Adsorption Equilibria

(2010) Filip Zasada et al.   Journal of Physical Chemistry C

Structural, electronic and magnetic properties of partially inverse spinel CoFe2O4: a first-principles study

(2010) Y H Hou et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Epitaxial strain effects in the spinel ferritesCoFe2O4andNiFe2O4from first principles

(2010) Daniel Fritsch et al.   PHYSICAL REVIEW B

Oxidation and Photo-Oxidation of Water on TiO2 Surface

(2008) Á. Valdés et al.   Journal of Physical Chemistry C