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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The nature and binding strength of carbon adspecies formed during the equilibrium dissociative adsorption of CH4 on Ni–YSZ cermet catalysts
TL;DR: In this paper, the equilibrium dissociative adsorption of CH4 was studied over Ni-YSZ cermet catalysts for a deeper insight regarding the nature and binding strength of generated carbon species on the Ni−YSZ surface.
Journal ArticleDOI
Theory meets experiment: Electrocatalysis of hydrogen oxidation/evolution at Pd–Au nanostructures
Paola Quaino,Elizabeth Santos,Elizabeth Santos,Holger Wolfschmidt,M.A. Montero,Ulrich Stimming +5 more
TL;DR: In this article, the oxidation and evolution reactions of hydrogen at nanostructures of palladium-gold combining experimental and theoretical approaches are investigated, and the extraordinary reactivity of submonolayers of Pd on Au(1 1/1/1) has been explained by a direct correlation with changes in the electronic properties and geometrical arrangements.
Journal ArticleDOI
Hollow NiSe Nanocrystals Heterogenized with Carbon Nanotubes for Efficient Electrocatalytic Methanol Upgrading to Boost Hydrogen Co‐Production
Bin Zhao,Jianwen Liu,Chenyu Xu,Renfei Feng,Pengfei Sui,Lei Wang,Jiujun Zhang,Jing-Li Luo,Xian-Zhu Fu +8 more
Journal ArticleDOI
Recent advances in understanding CO oxidation on gold nanoparticles using density functional theory
Y. Chen,Paul Crawford,Peijun Hu +2 more
TL;DR: In this paper, the authors provide a summary of recent theoretical work performed in this field; in particular it addresses DFT studies of CO oxidation catalysis over free and supported gold nanoparticles.
Journal ArticleDOI
Polymorphic cobalt diselenide as extremely stable electrocatalyst in acidic media via a phase-mixing strategy
Xiao-Long Zhang,Shaojin Hu,Ya-Rong Zheng,Rui Wu,Fei-Yue Gao,Peng-Peng Yang,Zhuang-Zhuang Niu,Chao Gu,Xingxing Yu,Xusheng Zheng,Cheng Ma,Xiao Zheng,Junfa Zhu,Min-Rui Gao,Shu-Hong Yu +14 more
TL;DR: It is shown that phase-mixed engineering of cobalt diselenide electrocatalysts can enable greater covalency of Co-Se bonds and improve robustness for catalyzing hydrogen evolution in acid.
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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