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
Transition Metal Nitrides as Promising Catalyst Supports for Tuning CO/H2 Syngas Production from Electrochemical CO2 Reduction.
Yumeng Liu,Yumeng Liu,Dong Tian,Dong Tian,Akash N. Biswas,Zhenhua Xie,Sooyeon Hwang,Ji Hoon Lee,Hong Meng,Jingguang G. Chen,Jingguang G. Chen +10 more
TL;DR: It is suggested that NbN is a promising substrate to modify Pd, resulting in an enhanced electrochemical conversion of CO 2 to syngas with a potential reduction in precious metal loading.
Journal ArticleDOI
Unique catalytic features of Ag nanoclusters for selective NOx reduction and green chemical reactions
TL;DR: In this article, a mechanistic study using in situUV-Vis, EXAFS, and FT/IR revealed that the promotion of partial oxidation of hydrocarbons by active oxygen species is the essential role of Ag clusters.
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Surface Acidity as Descriptor of Catalytic Activity for Oxygen Evolution Reaction in Li-O2 Battery
TL;DR: The rational design of catalysts with greater activity for charging reactions of Li-O2 battery is enabled by the first-principles calculations based on interfacial model to study the oxygen evolution reaction mechanism of Li2O2 supported on active surfaces of transition-metal compounds.
Journal ArticleDOI
The role of electronic interaction in the use of Ag and Mn3O4 hybrid nanocrystals covalently coupled with carbon as advanced oxygen reduction electrocatalysts
TL;DR: In this article, the authors have synthesized highly dispersed Ag and Mn3O4 nanocrystals coupled with carbon black via a simple thermal decomposition of AgNO3 and Mn(NO3)2 precursors at elevated temperatures.
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Mesoporous Ti0.5Cr0.5N Supported PdAg Nanoalloy as Highly Active and Stable Catalysts for the Electro-oxidation of Formic Acid and Methanol
TL;DR: A robust noncarbon Ti 0.5Cr0.5N support synthesized by an efficient solid-solid phase separation method is reported, suggesting that mesoporous Ti0.
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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