Book ChapterDOI
Theoretical surface science and catalysis—calculations and concepts
Bjørk Hammer,Jens K. Nørskov +1 more
Reads0
Chats0
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
More filters
Journal ArticleDOI
A perovskite oxide optimized for oxygen evolution catalysis from molecular orbital principles.
TL;DR: The high activity of BSCF was predicted from a design principle established by systematic examination of more than 10 transition metal oxides, which showed that the intrinsic OER activity exhibits a volcano-shaped dependence on the occupancy of the 3d electron with an eg symmetry of surface transition metal cations in an oxide.
Journal ArticleDOI
Improved Oxygen Reduction Activity on Pt3Ni(111) via Increased Surface Site Availability
Vojislav R. Stamenkovic,Vojislav R. Stamenkovic,Ben Fowler,Bongjin Simon Mun,Guofeng Wang,Philip N. Ross,Chris Lucas,Nenad M. Markovic +7 more
TL;DR: It is demonstrated that the Pt3Ni( 111) surface is 10-fold more active for the ORR than the corresponding Pt(111) surface and 90-foldMore active than the current state-of-the-art Pt/C catalysts for PEMFC.
Journal ArticleDOI
Towards the computational design of solid catalysts
TL;DR: The first steps towards using computational methods to design new catalysts are reviewed and how, in the future, such methods may be used to engineer the electronic structure of the active surface by changing its composition and structure are discussed.
Journal ArticleDOI
Recent Advances in Electrocatalysts for Oxygen Reduction Reaction
TL;DR: This comprehensive Review focuses on the low- and non-platinum electrocatalysts including advanced platinum alloys, core-shell structures, palladium-based catalysts, metal oxides and chalcogenides, carbon-based non-noble metal catalysts and metal-free catalysts.
Journal ArticleDOI
Stabilization of Platinum Oxygen-Reduction Electrocatalysts Using Gold Clusters
TL;DR: It is demonstrated that platinum (Pt) oxygen-reduction fuel-cell electrocatalysts can be stabilized against dissolution under potential cycling regimes by modifying Pt nanoparticles with gold (Au) clusters, and data suggest that the Au clusters confer stability by raising the Pt oxidation potential.
References
More filters
Journal ArticleDOI
Surface electronic structure: Embedded self-consistent calculations.
J. E. Inglesfield,G. A. Benesh +1 more
TL;DR: In this paper, a self-consistent, full-potential method of determining surface electronic structure is described in which the surface atomic layers are embedded onto a semi-infinite substrate.
Journal ArticleDOI
Correlation between surface stress and the vibrational shift of CO chemisorbed on Cu surfaces.
TL;DR: In this article, the authors demonstrate a correlation between the frequency of the CO stretch vibration and the surface stress of Cu substrates, which is tailored by pseudomorphic growth of Cu multilayers on mismatched single crystal substrate.
Journal ArticleDOI
Quantitative Determination of Adsorbate-Adsorbate Interactions
TL;DR: In this article, a new concept called configuration distribution analysis is introduced to extract quantitative information on adsorbate-adsorbate interactions from high-resolution scanning tunneling microscopy data.
Journal ArticleDOI
Designing surface alloys with specific active sites
P. M. Holmblad,J. Hvolbæk Larsen,Ib Chorkendorff,L. Pleth Nielsen,Flemming Besenbacher,Ivan Stensgaard,Erik Lægsgaard,Peter Kratzer,Bjørk Hammer,Jens K. Nørskov +9 more
TL;DR: In this article, a combined experimental and theoretical approach to the problem of designing surface alloys with specific chemical properties was described and the distribution of active sites was determined by atomically resolved STM as a function of Au coverage.
Journal ArticleDOI
The contribution of metal sp electrons to the chemisorption of CO: theoretical studies of CO on Li, Na, and Cu
TL;DR: In this paper, the contribution of the Cu4sp conduction band electrons to the chemisorption bond of CO/Cu(100) has been analyzed based on ab initio wavefunctions for a cluster model of CO at an on-top site of Cu(100).
Related Papers (5)
Generalized Gradient Approximation Made Simple
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more