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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Elucidation of the active surface and origin of the weak metal–hydrogen bond on Ni/Pt(1 1 1) bimetallic surfaces: a surface science and density functional theory study
John R. Kitchin,Neetha A. Khan,Mark A. Barteau,Jingguang G. Chen,B. V. Yakshinskiy,Theodore E. Madey +5 more
TL;DR: In this paper, the structure, composition and chemical properties of bimetallic surfaces were investigated using temperature programmed desorption (TPD) of H2, scanning tunneling microscopy (STM), low energy ion scattering spectroscopy (LEIS), X-ray photoelectron spectrogram (XPS) and Auger electron spectroscope (AES).
Journal ArticleDOI
Silver-cobalt bimetallic particles for oxygen reduction in alkaline media
TL;DR: In this article, the kinetics of the oxygen reduction reaction (ORR) was studied on ultra thin layer electrodes formed by bimetallic Ag-Co nanoparticles dispersed on a carbon powder (Ag-Co/C) in KOH electrolyte.
Journal ArticleDOI
Rational design of multifunctional air electrodes for rechargeable Zn–Air batteries: Recent progress and future perspectives
TL;DR: In this article, a review of the most recent developments in designing and fabricating air electrodes with oxygen electrocatalysts is presented and discussed, and a general perspective for designing and fabrication of high-performance air-electrodes is proposed to prolong the lifespan of electrically rechargeable.
Journal ArticleDOI
Coupling epitaxy, chemical bonding, and work function at the local scale in transition metal-supported graphene.
TL;DR: This work identifies experimentally, and confirms theoretically, the atomic configuration of maximum chemical bonding to the substrate, and explains why this is the case by considering the various factors that contribute to the bonding at the graphene/metal interface.
Journal ArticleDOI
Lattice‐Strain Engineering of Homogeneous NiS0.5Se0.5 Core–Shell Nanostructure as a Highly Efficient and Robust Electrocatalyst for Overall Water Splitting
Yang Wang,Xiaopeng Li,Mengmeng Zhang,Yuanguang Zhou,Dewei Rao,Cheng Zhong,Jinfeng Zhang,Xiaopeng Han,Wenbin Hu,Wenbin Hu,Yucang Zhang,Karim Zaghib,Yuesheng Wang,Yida Deng +13 more
TL;DR: A series of lattice-strained homogeneous NiSx Se1- x nanosheets@nanorods hybrids are designed and synthesized by a facile strategy, providing a new insight to regulate the lattice strain of advanced catalyst materials and further improve the performance of energy conversion technologies.
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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