Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Jesper Kleis"'
Autor:
Hanne Falsig, Jeffrey Greeley, Karsten Wedel Jacobsen, Jianmin Lu, Ask Hjorth Larsen, Vitali Morozov, Jens K. Nørskov, Nichols A. Romero, Jesper Kleis, Marcin Dulak, Kristian Sommer Thygesen, Jens Jørgen Mortensen
Publikováno v:
Catalysis Letters. 141:1067-1071
We address the fundamental question of which size a metallic nano-particle needs to have before its surface chemical properties can be considered to be those of a solid, rather than those of a large molecule. Calculations of adsorption energies for c
Autor:
Jesper Kleis, Felix Studt, Thomas Bligaard, Lars C. Grabow, Vivien Gabriele Petzold, Frank Abild-Pedersen, Jens K. Nørskov
Publikováno v:
Angewandte Chemie International Edition. 50:4601-4605
The design of solid metal catalysts using theoretical methods has been a long-standing goal in heterogeneous catalysis. Recent developments in methodology and computer technology as well as the establishment of a descriptor-based approach for the ana
Publikováno v:
ECS Transactions. 25:2761-2767
Perovskite materials of the form ABO3 are a promising family of compounds for use in solid oxide fuel cell (SOFC) cathodes. Study of the physics of these compounds under SOFC conditions with ab initio methods is particularly challenging due to high t
Autor:
Jens R. Rostrup-Nielsen, Thomas Bligaard, Stig Helveg, Berit Hinnemann, Jens Sehested, Martin Andersson, Jon Geest Jakobsen, Jan Rossmeisl, Signe Sarah Shim, Jens K. Nørskov, Jesper Kleis, Glenn Jones, Ib Chorkendorff, Frank Abild-Pedersen
Publikováno v:
Journal of Catalysis. 259:147-160
This paper presents a detailed analysis of the steam reforming process from first-principles calculations, supported by insight from experimental investigations. In the present work we employ recently recognised scaling relationships for adsorption e
Autor:
Karsten Wedel Jacobsen, Jens K. Nørskov, Kristian Sommer Thygesen, Jesper Kleis, Ask Hjorth Larsen
Publikováno v:
Larsen, A H, Kleis, J, Thygesen, K S, Nørskov, J K & Jacobsen, K W 2011, ' Electronic shell structure and chemisorption on gold nanoparticles ', Physical Review B Condensed Matter, vol. 84, no. 24, pp. 245429 . https://doi.org/10.1103/PhysRevB.84.245429
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based simulated
Autor:
Jan Rossmeisl, Jakob Geelmuyden Howalt, Sheng-Guang Wang, Felix Studt, Frank Abild-Pedersen, Britt Hvolbæk, Thomas Bligaard, Mårten E. Björketun, Egill Skúlason, Vladimir Tripkovic, Anja Toftelund, Hanne Falsig, Glenn Jones, Eva M. Fernández, Jens K. Nørskov, Vivien Gabriele Petzold, Jesper Kleis
Publikováno v:
Physical chemistry chemical physics : PCCP. 13(46)
We analyse the transition state energies for 249 hydrogenation/dehydrogenation reactions of atoms and simple molecules over close-packed and stepped surfaces and nanoparticles of transition metals using Density Functional Theory. Linear energy scalin
Autor:
Per Hyldgaard, Valentino R. Cooper, Max Dion, Svetla D. Chakarova-Käck, Eamonn Murray, Aaron Puzder, Henrik Rydberg, Timo Thonhauser, Elsebeth Schröder, André K. Kelkkanen, Lingzhu Kong, Bengt I. Lundqvist, Poul Georg Moses, Jesper Kleis, David C. Langreth, Shen Li
Publikováno v:
Journal of physics. Condensed matter : an Institute of Physics journal. 21(8)
Sparse matter is abundant and has both strong local bonds and weak nonbonding forces, in particular nonlocal van der Waals (vdW) forces between atoms separated by empty space. It encompasses a broad spectrum of systems, like soft matter, adsorption s
Publikováno v:
Physical Review B. 80
$\text{La}B{\text{O}}_{3}$ ($B=\text{Mn}$, Fe, Co, and Ni) perovskites form a family of materials of significant interest for cathodes of solid oxide fuel cells (SOFCs). In this paper ab initio methods are used to study both bulk and surface properti
Autor:
Vladimir Tripkovic, Frank Abild-Pedersen, Glenn Jones, Jesper Kleis, Thomas Bligaard, Jan Rossmeisl
Publikováno v:
Kleis, J, Jones, G, Abild-Pedersen, F, Tripkovic, V, Bligaard, T & Rossmeisl, J 2009, ' Trends for Methane Oxidation at Solid Oxide Fuel Cell Conditions ', Journal of The Electrochemical Society, vol. 156, no. 12, pp. B1447-B1456 . https://doi.org/10.1149/1.3230622
First-principles calculations are used to predict a plausible reaction pathway for the methane oxidation reaction. In turn, this pathway is used to obtain trends in methane oxidation activity at solid oxide fuel cell (SOFC) anode materials. Reaction
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c97594c56a91fe51670ddc73053ebd93
https://orbit.dtu.dk/en/publications/e43c7602-6ae4-475a-b38c-a5aec7b43d5a
https://orbit.dtu.dk/en/publications/e43c7602-6ae4-475a-b38c-a5aec7b43d5a
Autor:
Poul Georg Moses, Eva M. Fernández, José I. Martínez, Berit Hinnemann, Jan Rossmeisl, Jens K. Nørskov, Anja Toftelund, Jesper Kleis, Heine Anton Hansen, Frank Abild-Pedersen, Thomas Bligaard
Publikováno v:
Angewandte Chemie (International ed. in English). 47(25)
There has been substantial progress in the description of adsorption and chemical reactions of simple molecules on transition-metal surfaces. Adsorption energies and activation energies have been obtained for a number of systems, and complete catalyt