Electronic structure and reactivity

‹ Back to search result

Electronic structure and reactivity

Project

With the same participants

Computational Screening of Energy Materials
Project: PhD
Modeling of level alignment and charge separation at donor/acceptor interfaces
Project: PhD
Theoretical Investigation of Plasmonic Materials using Electronic Structure Methods
Project: PhD
Development and testing of new exchange-correlation functionals
Project: PhD
Interfacial Electron Transfer of Large Transition Metal Complexes in Condensed Matter Environments
Project: PhD
Computational search for new light harvesting materials for solar-to-fuel energy conversion
Project: PhD
Theoretical description of electrochemical co2 reduction
Project: PhD
Design of zeolite catalysts for selective benzene to cyclohexene hydrogenation
Project: PhD
Inclusion of dispersion effects in density functional theory: Development and application
Project: PhD
Theory of electrokinetic power generation in portable nanofluidic devices
Project: PhD

Project Manager, organisational: Nørskov, Jens Kehlet
Department of Physics, Technical University of Denmark, Fysikvej, 2800, Kongens Lyngby
Project participant: Jacobsen, Karsten Wedel
Department of Physics, Technical University of Denmark, Fysikvej, 2800, Kongens Lyngby
Email:
Project participant: Stoltze, Per
Department of Physics, Technical University of Denmark
Project participant: Byskov, Line Sjolte
Department of Physics, Technical University of Denmark
Project participant: Rod, Thomas Holm
Department of Physics, Technical University of Denmark
Project participant: Mavrikakis, Manos
Department of Physics, Technical University of Denmark
Project participant: Bengaard, Hanne Skov
Department of Physics, Technical University of Denmark
Project participant: Logadottir, Ashildur
Department of Physics, Technical University of Denmark
Project participant: Bollinger, Mikkel
Department of Physics, Technical University of Denmark
Project participant: Besenbacher, FlemmingDenmark
University of Aarhus, Denmark
Project participant: Stensgaard, IvanDenmark
University of Aarhus, Denmark
Project participant: Lægsgaard, ErikDenmark
University of Aarhus, Denmark
Project participant: Clausen, Bjerne S.Denmark
Haldor Topsøe A/S, Denmark

External Organisations

Aarhus University, Denmark
Haldor Topsøe A/S, Denmark
Veronica Pirovano, Germany

View graph of relations

The project aims at developing models of adsorption and reaction at surfaces. The basis is detailed self-consistent calculations using density functional theory with a non-local desorption of exchange and correlation. Models based on the effective medium theory and the Newns-Andersen model are developed to identify the important parameters determining the reactivity of a given system. The theoretical work is closely coupled to experiments on model systems and in industry. The systems studied include clean metals, alloys, transition metal sulfides, and models of enzymes.

Status	Completed
Period	01/09/93 → …

Financing source	Unknown
Research programme	Ukendt
Amount	1,000,000.00 Danish kroner

Financing source	Unknown
Research programme	Ukendt
Amount	290,000.00 Danish kroner

Financing source	Unknown
Research programme	Ukendt
Amount	145,000.00 Danish kroner

Financing source	Unknown
Research programme	Ukendt
Amount	224,000.00 Danish kroner

Download as:

Download as PDF

Select render style:

Short Long

PDF

Excel

Download as HTML

Select render style:

Short Long

HTML

Download as Word

Select render style:

Short Long

Word

ID: 2262411