Journal ArticleDOI
Electrocatalyst design from first principles: A hydrogen-production catalyst inspired by nature
TLDR
In this article, the authors simulate the behavior of model clusters by first-principles electronic-structure and molecular-dynamics simulations, and then design a successful phosphorous-substituted [FeFe]P cluster.About:
This article is published in Catalysis Today.The article was published on 2011-05-16. It has received 6 citations till now. The article focuses on the topics: Electrocatalyst.read more
Citations
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Journal ArticleDOI
Solution-phase photochemistry of a [FeFe]hydrogenase model compound: evidence of photoinduced isomerisation.
Rafal Kania,Pim W. J. M. Frederix,Joseph A. Wright,Rein V. Ulijn,Christopher J. Pickett,Neil T. Hunt +5 more
TL;DR: The solution-phase photochemistry of the [FeFe] hydrogenase subsite model has been studied using ultrafast time-resolved infrared spectroscopy supported by density functional theory calculations, suggesting that facile interconversion of the ligand groups at the Fe center is possible in the unsaturated species.
Journal ArticleDOI
Cathodic and anodic deposition of FeS2 thin films and their application in electrochemical reduction and amperometric sensing of H2O2
Biswajit Chakraborty,Bibhutibhushan Show,Sumanta Jana,Bibhas Chandra Mitra,Swarup Kumar Maji,Bibhutosh Adhikary,Nillohit Mukherjee,Anup Mondal +7 more
TL;DR: In this article, a comparative study has been made on the performance of electrochemical reduction and amperometric sensing of H2O2 by the cathodically and anodically deposited orthorhombic FeS2 thin films.
Journal ArticleDOI
Investigation of the Ultrafast Dynamics Occurring during Unsensitized Photocatalytic H2 Evolution by an [FeFe]-Hydrogenase Subsite Analogue
Pim W. J. M. Frederix,Katrin Adamczyk,Joseph A. Wright,Tell Tuttle,Rein V. Ulijn,Christopher J. Pickett,Neil T. Hunt +6 more
TL;DR: In this paper, the photochemistry and vibrational relaxation dynamics of 1 with ground-state density functional theory (DFT) calculations were used to establish the molecular mechanism that leads to photohydrogen production by 1.
Journal ArticleDOI
Ab initio study of ligand dissociation/exchange and the hydrogen production process of the Co(dmgH)2(py)Cl cobaloxime in the acetonitrile-water solvent
Jinfan Chen,Patrick H.-L. Sit +1 more
TL;DR: In this paper, density functional theory (DFT) calculations and Car-Parrinello molecular dynamics simulations in the explicit acetonitrile-water solvent were carried out to study the ligand dissociation/exchange process and hydrogen production pathway of a common cobaloxime complex, Co(dmgH)2(py)Cl (py = pyridine).
Journal ArticleDOI
Electrochemical synthesis of FeS2 thin film: An effective material for peroxide sensing and terephthalic acid degradation
TL;DR: In this paper, a p-n junction was developed between FeS2 and ITO layer for the reduction of hydrogen peroxide and exhibited excellent electro-catalytic activity towards its sensing.
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,Ralph Gebauer,Uwe Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more
TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Journal ArticleDOI
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.
TL;DR: Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced.
Journal ArticleDOI
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
TL;DR: In this article, a modification of the nudged elastic band method for finding minimum energy paths is presented, where one of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point.
Journal ArticleDOI
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,A. Dal Corso,Stefano Fabris,Guido Fratesi,S. de Gironcoli,Ralph Gebauer,U. Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +32 more
TL;DR: Quantum ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
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