Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Identifying the Active Surfaces of Electrochemically Tuned LiCoO2 for Oxygen Evolution Reaction

(2017) Zhiyi Lu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Influence of iron doping on tetravalent nickel content in catalytic oxygen evolving films

(2017) Nancy Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Cu metal embedded in oxidized matrix catalyst to promote CO 2 activation and CO dimerization for electrochemical reduction of CO 2

(2017) Hai Xiao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry

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Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

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Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water

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

Probing Edge Site Reactivity of Oxidic Cobalt Water Oxidation Catalysts

(2016) Andrew M. Ullman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface

(2016) Yuan Ping et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)

(2016) Hai Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomistic Mechanisms Underlying Selectivities in C1 and C2 Products from Electrochemical Reduction of CO on Cu(111)

(2016) Hai Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Developing a scalable artificial photosynthesis technology through nanomaterials by design

(2016) Nathan S. Lewis   Nature Nanotechnology

Homogeneously dispersed multimetal oxygen-evolving catalysts

(2016) B. Zhang et al.   SCIENCE

Contributions to activity enhancement via Fe incorporation in Ni-(oxy)hydroxide/borate catalysts for near-neutral pH oxygen evolution

(2015) Adam M. Smith et al.   CHEMICAL COMMUNICATIONS

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

(2015) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Operando Analysis of NiFe and Fe Oxyhydroxide Electrocatalysts for Water Oxidation: Detection of Fe4+ by Mössbauer Spectroscopy

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In Situ Observation of Active Oxygen Species in Fe-Containing Ni-Based Oxygen Evolution Catalysts: The Effect of pH on Electrochemical Activity

(2015) Bartek J. Trześniewski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting

(2015) Daniel Friebel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nickel–Iron Oxyhydroxide Oxygen-Evolution Electrocatalysts: The Role of Intentional and Incidental Iron Incorporation

(2014) Lena Trotochaud et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exfoliation of layered double hydroxides for enhanced oxygen evolution catalysis

(2014) Fang Song et al.   Nature Communications

Mechanism and Activity of Water Oxidation on Selected Surfaces of Pure and Fe-Doped NiOx

(2014) Ye-Fei Li et al.   ACS Catalysis

Proton–Electron Transport and Transfer in Electrocatalytic Films. Application to a Cobalt-Based O2-Evolution Catalyst

(2013) D. Kwabena Bediako et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanistic Studies of the Oxygen Evolution Reaction Mediated by a Nickel–Borate Thin Film Electrocatalyst

(2013) D. Kwabena Bediako et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Benchmarking Heterogeneous Electrocatalysts for the Oxygen Evolution Reaction

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

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

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

Structure–Activity Correlations in a Nickel–Borate Oxygen Evolution Catalyst

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Structure and Valency of a Cobalt−Phosphate Water Oxidation Catalyst Determined by in Situ X-ray Spectroscopy

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Mechanistic Studies of the Oxygen Evolution Reaction by a Cobalt-Phosphate Catalyst at Neutral pH

(2010) Yogesh Surendranath et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nickel-borate oxygen-evolving catalyst that functions under benign conditions

(2010) M. Dinca et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electronic Design Criteria for O−O Bond Formation via Metal−Oxo Complexes

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Insights into Current Limitations of Density Functional Theory

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