Book ChapterDOI
Theoretical surface science and catalysis—calculations and concepts
Bjørk Hammer,Jens K. Nørskov +1 more
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TLDR
The application of density functional theory to calculate adsorption properties, reaction pathways, and activation energies for surface chemical reactions is reviewed in this article, with particular emphasis on developing concepts that can be used to understand and predict variations in reactivity from one transition metal to the next or the effects of alloying, surface structure, and adsorbate-adsorbate interactions on the reactivity.Abstract:
The application of density functional theory to calculate adsorption properties, reaction pathways, and activation energies for surface chemical reactions is reviewed. Particular emphasis is placed on developing concepts that can be used to understand and predict variations in reactivity from one transition metal to the next or the effects of alloying, surface structure, and adsorbate-adsorbate interactions on the reactivity. Most examples discussed are concerned with the catalytic properties of transition metal surfaces, but it is shown that the calculational approach and the concepts developed to understand trends in reactivity for metals can also be used for sulfide and oxide catalysts.read more
Citations
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Journal ArticleDOI
Effect of the chemical order on the electrocatalytic activity of model PtCo electrodes in the oxygen reduction reaction
Marina V. Lebedeva,V. Pierron-Bohnes,Christine Goyhenex,Vasiliki Papaefthimiou,Spyridon Zafeiratos,Renat R. Nazmutdinov,Victor Da Costa,Manuel Acosta,Lukasz Zosiak,Lukasz Zosiak,Rafal Kozubski,Dominique Muller,Elena R. Savinova +12 more
TL;DR: In this paper, the influence of the chemical order on the electrocatalytic activity of PtCo alloys has been investigated, showing that the ordered L10 phase is 7 times more active than the disordered fcc A1 structure.
Journal ArticleDOI
Modeling bulk and surface Pt using the "Gaussian and plane wave" density functional theory formalism: validation and comparison to k-point plane wave calculations.
Gianluca Santarossa,Angelo Vargas,Marcella Iannuzzi,Carlo A. Pignedoli,Daniele Passerone,Alfons Baiker +5 more
TL;DR: It is concluded that Gaussian and plane wave calculations, with simulation cells of 400-800 atoms, can be safely used in the study of chemistry related problems involving transition metal surfaces.
Journal ArticleDOI
Electrochemical Versus Heat‐Engine Energy Technology: A Tribute to Wilhelm Ostwald’s Visionary Statements
Julia Kunze,Ulrich Stimming +1 more
Journal ArticleDOI
Techniques and methodologies in modern electrocatalysis: evaluation of activity, selectivity and stability of catalytic materials.
TL;DR: This critical review is primarily set on discussion of the most recent cutting-edge achievements in the development of analytical techniques and methodologies designed to evaluate three key constituents of the performance of electrocatalysts, namely, activity, selectivity and stability.
Journal ArticleDOI
A DFT comparative study of carbon adsorption and diffusion on the surface and subsurface of Ni and Ni3Pd alloy
TL;DR: Ni nanoparticles are indeed the most largely used catalysts and the alloying with Pd could modify and improve their properties, and palladium atoms have the double effect to expand the lattice parameter providing more adapted diffusion channels for the carbon and to create new adsorption sites less stable than the all-nickel ones.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
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.
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.
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