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
Turning the Halide Switch in the Synthesis of Au-Pd Alloy and Core-Shell Nanoicosahedra with Terraced Shells: Performance in Electrochemical and Plasmon-Enhanced Catalysis
Shih Cheng Hsu,Shih Cheng Hsu,Yu-Chun Chuang,Brian T. Sneed,David A. Cullen,Te Wei Chiu,Chun Hong Kuo +6 more
TL;DR: One-step strategy for the controlled growth of monodisperse Au-Pd alloy and core-shell IH with terraced shells by turning an ionic switch between [Br(-)]/[Cl(-)] in the coreduction process holds promise toward the development of alternate bimetallic IH nanocrystals for electrochemical and plasmon-enhanced catalysis.
Journal ArticleDOI
Oxygen reduction on bare and Pt monolayer-modified Ru(0001), Ru(100) and Ru nanostructured surfaces
TL;DR: In this paper, spontaneous deposition of Pt was used to form approximately 1.5 and 0.5 monolayers on Ru single crystals and nanoparticles, respectively, and the reaction kinetics of O2 on single crystal surfaces has a small structural dependence.
Journal ArticleDOI
Exfoliation of Graphitic Carbon Nitride for Enhanced Oxidative Desulfurization: A Facile and General Strategy
TL;DR: In this paper, a series of graphitic carbon nitride (CN) in the form of nanosheets with porous structure have been prepared through thermal treatment of bulk CN in air.
Journal ArticleDOI
Nano-Particles in Heterogeneous Catalysis
TL;DR: In this article, the authors illustrate how microscopy-, spectroscopy-and X-ray-based techniques in combination with experimental and theoretical surface science methods can aid industrial catalyst developments.
Journal ArticleDOI
Charge-Tuned CO Activation over a χ-Fe5C2 Fischer–Tropsch Catalyst
Bingxu Chen,Di Wang,Xuezhi Duan,Wei Liu,Ye-Fei Li,Gang Qian,Wei-Kang Yuan,Anders Holmen,Xinggui Zhou,De Chen +9 more
TL;DR: In this paper, the authors performed DFT calculations to understand CO activation over a χ-Fe5C2 Fischer-Tropsch catalyst, and the insights revealed might guide the rational catalyst design via surface electronic modification.
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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