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
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Journal ArticleDOI
Changes in Catalytic and Adsorptive Properties of 2 nm Pt 3 Mn Nanoparticles by Subsurface Atoms
Zhenwei Wu,Brandon C. Bukowski,Zhe Li,Cory A. Milligan,Lin Zhou,Tao Ma,Yue Wu,Yang Ren,Fabio H. Ribeiro,W. Nicholas Delgass,Jeffrey Greeley,Guanghui Zhang,Jeffrey T. Miller +12 more
TL;DR: A clear subsurface effect on supported 2 nm core-shell NPs with atomically precise and high temperature stable Pt3Mn intermetallic surface measured by in situ synchrotron X-rays Diffraction, difference X-ray Absorption Spectroscopy, and Energy Dispersive X-Ray Spectroscology is demonstrated.
Journal ArticleDOI
First principles study of doped carbon supports for enhanced platinum catalysts
TL;DR: Highly oriented pyrolytic graphite (HOPG) implanted with N, Ar and B is studied as a support for platinum nanoparticle catalysts for fuel cells and shows a strong driving force for nucleation and a much enhanced tendency for particle ripening.
Journal ArticleDOI
Design Principles for Directing Energy and Energetic Charge Flow in Multicomponent Plasmonic Nanostructures
TL;DR: In this paper, the physical mechanisms governing the flow of energy in resonantly excited multimetallic plasmonic nanoparticles were studied and it was shown that the preferential dissipation of energy (i.e., formation of charge carriers) in the non-plasmonics depends heavily on the electronic structure of the constituent metals.
Journal ArticleDOI
Effect of Particle Size and Adsorbates on the L3, L2 and L1 X-ray Absorption Near Edge Structure of Supported Pt Nanoparticles
TL;DR: In this article, it was shown that as the particle size decreases below about 5 nm, a shift in the XANES to higher energy at the L3 edge, a decrease in intensity near the edge and an increase in intensity beyond the edge.
Journal ArticleDOI
Surface chemistry of Au/TiO2: Thermally and photolytically activated reactions
D. Panayotov,John R. Morris +1 more
TL;DR: In this paper, a review of the thermal and photolytic properties of Au/TiO2 nanoparticles is presented, with a focus on single crystal system reactions on titania supports.
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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