4.6 Article

Surface-chemistry-driven water dissociation on cobalt-based graphene hybrid from molecular dynamics simulations

Related references

Note: Only part of the references are listed.
Editorial Material Chemistry, Physical

Molecular water oxidation catalysts based on first-row transition metal complexes

Marcos Gil-Sepulcre et al.

NATURE CATALYSIS (2022)

Article Chemistry, Physical

Mechanism and Dynamics of Formation of Bisoxo Intermediates and O-O Bond in the Catalytic Water Oxidation Process

Koteswara Rao Gorantla et al.

Summary: This study elucidates the reactivity of water molecules towards a tridentate nitrogen-containing iron complex in the water oxidation process, emphasizing the role of the Fe-v-bisoxo complex in oxygen-oxygen bond formation. The mechanism of O-O bond formation through nucleophilic addition of water was explored using transition state calculations, revealing the involvement of specific molecular interactions. The impact of explicit water molecules and chlorine on the oxygen-oxygen bond formation process, as well as the essential role of superoxide in O-2 evolution, were investigated, providing insights for the design of efficient water oxidation catalysts.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

Article Chemistry, Physical

Mechanism and Electronic Perspective of Oxygen Evolution Reactions Catalyzed by [Fe(OTf)2(bpbp)]

Koteswara Rao Gorantla et al.

Summary: In this study, first-principles molecular dynamics simulations were used to investigate the water oxidation process catalyzed by an iron-based molecular catalyst in an explicit water environment. By calculating the free energy and formal charges of atoms involved in each catalytic step, it was confirmed that the oxygen-oxygen bond formation and proton transfer processes are the key steps in the overall reaction mechanism.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Chemistry, Multidisciplinary

Comparative first principles-based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D-surface

Adyasa Priyadarsini et al.

Summary: The study explores the kinetic barriers of the oxygen evolution reaction (OER) on 2D material catalysts in explicit solvents. Molecular dynamics simulations on undoped graphene reveal that the rate-determining step is the formation of oxo-oxo bonds in the water-splitting process. The comparison between density functional theory (DFT) and density functional based tight binding (DFTB) methods suggests that DFTB may offer a cost-effective alternative for metadynamics simulations of OER.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2021)

Article Chemistry, Physical

Understanding the role of fluorination in the mechanistic nature of the water splitting process catalyzed by cobalt tris-(2-pyridylmethyl)amine complexes†

Koteswara Rao Gorantla et al.

Summary: In this study, the reaction mechanism of the oxygen evolution reaction catalyzed by penta-coordinated and hexa-coordinated cobalt complexes was investigated using density functional theory. It was found that the activation barrier for the oxygen-oxygen bond formation by the penta-coordinated complex was lower than that of the hexa-coordinated complex. Through spin density analysis, it was observed that the oxo-complexes were stabilized by sharing spin density on the nitrogen atoms. Additionally, the penta-coordinated complex required a lower activation free energy barrier in the catalytic cycle compared to the hexa-coordinated complex.

SUSTAINABLE ENERGY & FUELS (2021)

Article Chemistry, Physical

AMBER Force Field Parameters for Cobalt-Containing Biological Systems: A Systematic Derivation Study

Hamed Haghshenas et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2020)

Article Chemistry, Physical

Zooming in on the O-O Bond Formation-An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling Techniques

Mauro Schilling et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Computational mechanistic study on molecular catalysis of water oxidation by cyclam ligand-based iron complex

Koteswara Rao Gorantla et al.

THEORETICAL CHEMISTRY ACCOUNTS (2020)

Review Chemistry, Multidisciplinary

Seven Coordinated Molecular Ruthenium-Water Oxidation Catalysts: A Coordination Chemistry Journey

Roc Matheu et al.

CHEMICAL REVIEWS (2019)

Review Chemistry, Multidisciplinary

The development of molecular water oxidation catalysts

Roc Matheu et al.

NATURE REVIEWS CHEMISTRY (2019)

Review Chemistry, Physical

Hydrogen energy, economy and storage: Review and recommendation

J. O. Abe et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2019)

Article Chemistry, Multidisciplinary

Mixed-Valence Single-Atom Catalyst Derived from Functionalized Graphene

Aristides Bakandritsos et al.

ADVANCED MATERIALS (2019)

Review Chemistry, Multidisciplinary

Artificial photosynthesis: opportunities and challenges of molecular catalysts

Biaobiao Zhang et al.

CHEMICAL SOCIETY REVIEWS (2019)

Article Chemistry, Multidisciplinary

Dynamics and Reactions of Molecular Ru Catalysts at Carbon Nanotube-Water Interfaces

Shaoqi Zhan et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Chemistry, Multidisciplinary

Electronic π-Delocalization Boosts Catalytic Water Oxidation by Cu(II) Molecular Catalysts Heterogenized on Graphene Sheets

Pablo Garrido-Barros et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Chemistry, Physical

Electrocatalytic Water Oxidation by a Copper(II) Complex of an Oxidation-Resistant Ligand

Katherine J. Fisher et al.

ACS CATALYSIS (2017)

Article Electrochemistry

Homogeneous electrocatalytic water oxidation catalyzed by a mononuclear nickel complex

Junqi Lin et al.

ELECTROCHIMICA ACTA (2017)

Review Chemistry, Multidisciplinary

Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis

Rong-Zhen Liao et al.

CHEMSUSCHEM (2017)

Review Chemistry, Multidisciplinary

How to make an efficient and robust molecular catalyst for water oxidation

Pablo Garrido-Barros et al.

CHEMICAL SOCIETY REVIEWS (2017)

Article Multidisciplinary Sciences

Nickel phlorin intermediate formed by proton-coupled electron transfer in hydrogen evolution mechanism

Brian H. Solis et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2016)

Article Chemistry, Multidisciplinary

Strong-Coupled Cobalt Borate Nanosheets/Graphene Hybrid as Electrocatalyst for Water Oxidation Under Both Alkaline and Neutral Conditions

Pengzuo Chen et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)

Review Chemistry, Multidisciplinary

Earth-Abundant Heterogeneous Water Oxidation Catalysts

Bryan M. Hunter et al.

CHEMICAL REVIEWS (2016)

Article Chemistry, Physical

A nickel (II) PY5 complex as an electrocatalyst for water oxidation

Lei Wang et al.

JOURNAL OF CATALYSIS (2016)

Review Chemistry, Multidisciplinary

Molecular Catalysts for Water Oxidation

James D. Blakemore et al.

CHEMICAL REVIEWS (2015)

Review Chemistry, Multidisciplinary

Molecular Water Oxidation Mechanisms Followed by Transition Metals: State of the Art

Xavier Sala et al.

ACCOUNTS OF CHEMICAL RESEARCH (2014)

Article Chemistry, Multidisciplinary

Single-Site Copper(II) Water Oxidation Electrocatalysis: Rate Enhancements with HPO42- as a Proton Acceptor at pH 8

Michael K. Coggins et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

Review Chemistry, Multidisciplinary

Artificial Photosynthesis: Molecular Systems for Catalytic Water Oxidation

Markus D. Karkas et al.

CHEMICAL REVIEWS (2014)

Article Chemistry, Multidisciplinary

Unraveling the Mechanism of Water Oxidation Catalyzed by Nonheme Iron Complexes

Ferran Acuna-Pares et al.

CHEMISTRY-A EUROPEAN JOURNAL (2014)

Article Chemistry, Physical

First mononuclear copper(II) electro-catalyst for catalyzing hydrogen evolution from acetic acid and water

Jie-Ping Cao et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2014)

Article Chemistry, Physical

Force Field Independent Metal Parameters Using a Nonbonded Dummy Model

Fernanda Duarte et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2014)

Article Chemistry, Multidisciplinary

New Powerful and Oxidatively Rugged Dinuclear Ru Water Oxidation Catalyst: Control of Mechanistic Pathways by Tailored Ligand Design

Sven Neudeck et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

Article Chemistry, Multidisciplinary

Polyoxometalate-Based Cobalt-Phosphate Molecular Catalysts for Visible Light-Driven Water Oxidation

Xin-Bao Han et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

Article Chemistry, Multidisciplinary

Knitting the Catalytic Pattern of Artificial Photosynthesis to a Hybrid Graphene Nanotexture

Mildred Quintana et al.

ACS NANO (2013)

Article Chemistry, Multidisciplinary

Graphene-supported [{Ru4O4(OH)2(H2O)4}-(γ-SiW10O36)2]10- for highly efficient electrocatalytic water oxidation

Si-Xuan Guo et al.

ENERGY & ENVIRONMENTAL SCIENCE (2013)

Article Chemistry, Inorganic & Nuclear

Mononuclear Ruthenium-Water Oxidation Catalysts: Discerning between Electronic and Hydrogen-Bonding Effects

Somnath Maji et al.

INORGANIC CHEMISTRY (2013)

Review Chemistry, Physical

The hydrogen economy: Its history

John O'. M. Bockris

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2013)

Article Chemistry, Inorganic & Nuclear

Quantum chemical characterization of the mechanism of a supported cobalt-based water oxidation catalyst

Mehmed Z. Ertem et al.

DALTON TRANSACTIONS (2012)

Article Chemistry, Multidisciplinary

A soluble copper-bipyridine water-oxidation electrocatalyst

Shoshanna M. Barnett et al.

NATURE CHEMISTRY (2012)

Article Physics, Multidisciplinary

Maximally localized Wannier functions: Theory and applications

Nicola Marzari et al.

REVIEWS OF MODERN PHYSICS (2012)

Article Chemistry, Multidisciplinary

Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst

Mehmed Z. Ertem et al.

CHEMICAL SCIENCE (2012)

Editorial Material Chemistry, Physical

Turning Over Definitions in Catalytic Cycles

Sebastian Kozuch et al.

ACS CATALYSIS (2012)

Review Chemistry, Multidisciplinary

How to Conceptualize Catalytic Cycles? The Energetic Span Model

Sebastian Kozuch et al.

ACCOUNTS OF CHEMICAL RESEARCH (2011)

Article Chemistry, Multidisciplinary

Highly Efficient Oxidation of Water by a Molecular Catalyst Immobilized on Carbon Nanotubes

Fei Li et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)

Review Chemistry, Multidisciplinary

The Hydrogen Issue

Nicola Armaroli et al.

CHEMSUSCHEM (2011)

Article Chemistry, Multidisciplinary

Electocatalytic Water Oxidation by Cobalt(III) Hangman β-Octafluoro Corroles

Dilek K. Dogutan et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

Article Chemistry, Multidisciplinary

Efficient water oxidation catalysts based on readily available iron coordination complexes

Julio Lloret Fillol et al.

NATURE CHEMISTRY (2011)

Article Chemistry, Inorganic & Nuclear

An Iridium(IV) Species, [Cp*Ir(NHC)Cl]+, Related to a Water-Oxidation Catalyst

Timothy P. Brewster et al.

ORGANOMETALLICS (2011)

Article Chemistry, Multidisciplinary

Efficient water oxidation at carbon nanotube-polyoxometalate electrocatalytic interfaces

Francesca M. Toma et al.

NATURE CHEMISTRY (2010)

Article Chemistry, Multidisciplinary

Oxygen reduction reactivity of cobalt(II) hangman porphyrins

Robert McGuire et al.

CHEMICAL SCIENCE (2010)

Review Chemistry, Multidisciplinary

Making Oxygen with Ruthenium Complexes

Javier J. Concepcion et al.

ACCOUNTS OF CHEMICAL RESEARCH (2009)

Review Chemistry, Multidisciplinary

Development of Bioinspired Mn4O4-Cubane Water Oxidation Catalysts: Lessons from Photosynthesis

G. Charles Dismukes et al.

ACCOUNTS OF CHEMICAL RESEARCH (2009)

Review Chemistry, Multidisciplinary

Photosynthetic energy conversion: natural and artificial

James Barber

CHEMICAL SOCIETY REVIEWS (2009)

Article Computer Science, Interdisciplinary Applications

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

Massimiliano Bonomi et al.

COMPUTER PHYSICS COMMUNICATIONS (2009)

Article Chemistry, Multidisciplinary

Highly Active and Robust Cp* Iridium Complexes for Catalytic Water Oxidation

Jonathan F. Hull et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Physical

GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation

Berk Hess et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Article Physics, Multidisciplinary

Well-tempered metadynamics: A smoothly converging and tunable free-energy method

Alessandro Barducci et al.

PHYSICAL REVIEW LETTERS (2008)

Review Physics, Multidisciplinary

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

Alessandro Laio et al.

REPORTS ON PROGRESS IN PHYSICS (2008)

Article Chemistry, Physical

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases

Joost VandeVondele et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Multidisciplinary

Semiempirical GGA-type density functional constructed with a long-range dispersion correction

Stefan Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

Article Computer Science, Interdisciplinary Applications

QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

J VandeVondele et al.

COMPUTER PHYSICS COMMUNICATIONS (2005)

Article Multidisciplinary Sciences

Escaping free-energy minima

A Laio et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)