Electrolysis of water on (oxidized) metal surfaces
TLDR
In this paper, a method for obtaining the thermochemistry of the electrochemical water splitting process as a function of the bias directly from the electronic structure calculations was developed, and the binding energies of the different intermediates were linearly correlated for a number of metals.About:
This article is published in Chemical Physics.The article was published on 2005-12-07 and is currently open access. It has received 1298 citations till now. The article focuses on the topics: Water splitting & Oxygen binding.read more
Citations
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Journal ArticleDOI
Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
TL;DR: The emphasis of this review is on the origin of the electrocatalytic activity of nanostructured catalysts toward a series of key clean energy conversion reactions by correlating the apparent electrode performance with their intrinsic electrochemical properties.
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Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
Isabela C. Man,Hai-Yan Su,Federico Calle-Vallejo,Heine Anton Hansen,José I. Martínez,Nilay İnoğlu,John R. Kitchin,Thomas F. Jaramillo,Jens K. Nørskov,Jan Rossmeisl +9 more
TL;DR: In this article, a large database of HO* and HOO* adsorption energies on oxide surfaces was used to analyze the reaction free energy diagrams of all the oxides in a general way.
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Benchmarking Hydrogen Evolving Reaction and Oxygen Evolving Reaction Electrocatalysts for Solar Water Splitting Devices
Charles C. L. McCrory,Suho Jung,Ivonne M. Ferrer,Shawn Chatman,Jonas C. Peters,Thomas F. Jaramillo +5 more
TL;DR: A standard protocol is used as a primary screen for evaluating the activity, short-term (2 h) stability, and electrochemically active surface area (ECSA) of 18 and 26 electrocatalysts for the hydrogen evolution reaction (HER and OER) under conditions relevant to an integrated solar water-splitting device in aqueous acidic or alkaline solution.
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Alloys of platinum and early transition metals as oxygen reduction electrocatalysts
Jeffrey Greeley,Ifan E. L. Stephens,Alexander S. Bondarenko,Tobias Peter Johansson,Heine Anton Hansen,Thomas F. Jaramillo,Thomas F. Jaramillo,Jan Rossmeisl,Ib Chorkendorff,Jens K. Nørskov +9 more
TL;DR: A new set of ORR electrocatalysts consisting of Pd or Pt alloyed with early transition metals such as Sc or Y, identified using density functional theory calculations as being the most stable Pt- and Pd-based binary alloys with ORR activity likely to be better than Pt.
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Solar Energy Supply and Storage for the Legacy and Nonlegacy Worlds
Timothy R. Cook,Dilek K. Dogutan,Steven Y. Reece,Yogesh Surendranath,Thomas S. Teets,Daniel G. Nocera +5 more
TL;DR: The Scope of Review: Large-Scale Centralized Energy Storage, Chemical Energy Storage: Solar Fuels, and Capacitors 6486 5.1.2.
References
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Book
CRC Handbook of Chemistry and Physics
TL;DR: CRC handbook of chemistry and physics, CRC Handbook of Chemistry and Physics, CRC handbook as discussed by the authors, CRC Handbook for Chemistry and Physiology, CRC Handbook for Physics,
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
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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.
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Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
Jens K. Nørskov,Jan Rossmeisl,and Ashildur Logadottir,L. Lindqvist,John R. Kitchin,Thomas Bligaard,Hannes Jónsson +6 more
TL;DR: In this paper, the stability of reaction intermediates of electrochemical processes on the basis of electronic structure calculations was analyzed and a detailed description of the free energy landscape of the electrochemical oxygen reduction reaction over Pt(111) as a function of applied bias was presented.
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Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
TL;DR: In this article, the authors describe recent technical developments that have made the total-energy pseudopotential the most powerful ab initio quantum-mechanical modeling method presently available, and they aim to heighten awareness of the capabilities of the method in order to stimulate its application to as wide a range of problems in as many scientific disciplines as possible.