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
Aromatic molecules on low-index coinage metal surfaces: Many-body dispersion effects.
TL;DR: The state-of-the-art many-body dispersion (MBD) approach, coupled with density functional theory methods, is employed, to study the interactions of benzene with low-index coinage metal surfaces, providing important insight into the benchmark adsorption systems with opener surfaces.
Journal ArticleDOI
Rapid Microwave‐Assisted Solvothermal Synthesis of Methanol Tolerant Pt–Pd–Co Nanoalloy Electrocatalysts
TL;DR: In this paper, a microwave assisted solvothermal (MW-ST) method was used to synthesize carbon-supported multimetallic nanostructured alloys of Pt, Pd and Co with high crystallinity and homogeneity for electrocatalytic application in fuel cells.
Journal ArticleDOI
Computation-Guided Development of Platinum Alloy Catalyst for Carbon Monoxide Preferential Oxidation
TL;DR: In this article, the authors conducted density functional theory simulations of CO-prox catalysis on model Pt alloy systems to establish correlations between the catalyst parameters and the catalytic properties, which validated EA,COOR and EA,HOR as descriptors for CO oxidation and H2 oxidation kinetics, ΔEA as a descriptor for CO PROX selectivity, and ed as a catalyst parameter descriptor for the activation energy barriers.
Journal ArticleDOI
Identification of Fe and Zr oxide phases in an iron-zirconium binary oxide and arsenate complexes adsorbed onto their surfaces.
TL;DR: The synergistic effect was due to a short-range ordering state, the enlarged contents of amorphous and poorly-crystalline fractions, and increased hydroxyl surface site density, which lead to the realization that the above properties are preferred in future adsorbent preparations.
Journal ArticleDOI
Synergistic Promotion of NO-CO Reaction Cycle by Gold and Nickel Elucidated using a Well-Defined Model Bimetallic Catalyst Surface
TL;DR: In this article, a well-defined Au/Ni(111) model was prepared, on which CO and NO adsorption, their coadsorption and NO dissociation, CO2 formation, and N2 formation were investigated using infrared reflection absorption spectroscopy, temperature-programmed desorption/reaction, and density functional theory calculations.
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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