Journal ArticleDOI
The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis
TLDR
In this paper, it was shown that the reaction rate under given reaction conditions shows a maximum as a function of dissociative adsorption energy of the key reactant, and that for most conditions this maximum is in the same range of reaction energies.About:
This article is published in Journal of Catalysis.The article was published on 2004-05-15. It has received 1218 citations till now. The article focuses on the topics: Elementary reaction & Reaction rate.read more
Citations
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Journal ArticleDOI
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.
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.
Journal ArticleDOI
Towards the computational design of solid catalysts
TL;DR: The first steps towards using computational methods to design new catalysts are reviewed and how, in the future, such methods may be used to engineer the electronic structure of the active surface by changing its composition and structure are discussed.
Journal ArticleDOI
Trends in the exchange current for hydrogen evolution
Jens K. Nørskov,Thomas Bligaard,Ashildur Logadottir,John R. Kitchin,Jingguang G. Chen,S. Pandelov,Ulrich Stimming +6 more
TL;DR: A density functional theory database of hydrogen chemisorption energies on close packed surfaces of a number of transition andnoble metals is presented in this article, where the bond energies are used to understand the trends in the exchange current for hydrogen evolution.
Journal ArticleDOI
Trends in activity for the water electrolyser reactions on 3d M(Ni,Co,Fe,Mn) hydr(oxy)oxide catalysts.
Ram Subbaraman,Dusan Tripkovic,Kee-Chul Chang,Dusan Strmcnik,Arvydas P. Paulikas,Pussana Hirunsit,Maria K. Y. Chan,Jeffrey Greeley,Vojislav R. Stamenkovic,Nenad M. Markovic +9 more
TL;DR: The overall catalytic activities for these reaction as a function of a more fundamental property, a descriptor, OH-M(2+δ) bond strength (0 ≤ δ ≤ 1.5), provide the foundation for rational design of 'active sites' for practical alkaline HER and OER electrocatalysts.
References
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Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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
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.
Reference BookDOI
Handbook of Heterogeneous Catalysis
TL;DR: This paper presents a meta-modelling system that automates the very labor-intensive and therefore time-heavy and therefore expensive and expensive process of characterization and activation of Solid Catalysts.
Journal ArticleDOI
Onset of Catalytic Activity of Gold Clusters on Titania with the Appearance of Nonmetallic Properties
Mika Valden,X. Lai,D. W. Goodman +2 more
TL;DR: Results suggest that supported clusters, in general, may have unusual catalytic properties as one dimension of the cluster becomes smaller than three atomic spacings.
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
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