Showing papers by "Jens K. Nørskov published in 1993"
TL;DR: A review of the present understanding of the chemisorption of oxygen on metal surfaces such as Cu, Ni, and Ag is given in this paper, with special emphasis on how recent scanning tunneling microscopy results for the dynamics of oxygen-induced reconstructions in many cases give new insight also into the static surface structures.
391 citations
TL;DR: Atomic resolution scanning tunneling microscopy of Au deposited on Ni shows that even though Au is completely insoluble in bulk Ni, it replaces Ni in the first surface layer forming a surface Au-Ni alloy and the squeezed out Ni atoms agglomerate in Ni islands on the surface.
Abstract: Atomic resolution scanning tunneling microscopy of Au deposited on Ni (110) shows that even though Au is completely insoluble in bulk Ni, it replaces Ni in the first surface layer forming a surface Au-Ni alloy and the squeezed out Ni atoms agglomerate in Ni islands on the surface. This picture is supported by total energy calculations within the effective-medium theory, which also provide a detailed understanding of this surprising phenomenon.
272 citations
TL;DR: The apparent LDA underestimation of the barrier height is shown to be intimately linked with the LDA underbinding of core electrons and it is suggested to be a general phenomenon not limited to the particular nonlocal exchange-correlation approximation used or the particular system studied.
Abstract: The barrier for dissociative adsorption of ${\mathrm{H}}_{2}$ on Al(110) has been calculated within the generalized gradient approximation. A pronounced increase of the barrier height is found compared with what is calculated in the local density approximation (LDA). The apparent LDA underestimation of the barrier height is shown to be intimately linked with the LDA underbinding of core electrons and we suggest it to be a general phenomenon not limited to the particular nonlocal exchange-correlation approximation used or the particular system studied.
139 citations
TL;DR: In this article, the authors proposed a new model based on a set of molecular dynamics simulations of small Cu particles with the total number of atoms ranging from 256 to 17000 (corresponding to particle diameters from about 1.7 to 7.0 nm).
121 citations
TL;DR: In this paper, the minimum energy adsorption site is found to be the threefold coordinated hollow site, which contradicts the conclusion of McCash et al., based on EELS and RAIRS experiments.
44 citations
TL;DR: It is shown that the transfer of the adsorption energy to the surface phonons is extremely efficient and the possibility of explaining the observation of low-temperature layer-by-layer growth are discussed.
Abstract: We present the results of a molecular-dynamics simulation of the deposition of Cu on Cu(111) using a realistic many-body interaction potential. It is shown that the transfer of the adsorption energy to the surface phonons is extremely efficient. If the adsorption takes place on a small or irregular island the energy transfer has a large probability of disrupting the island so that the incoming atom ends up in the island rather than on top of it. The implications of these observations for homoepitaxial growth and, in particular, the possibility of explaining the observation of low-temperature layer-by-layer growth are discussed
41 citations
TL;DR: A conceptual framework for understanding the many-atom interactions in metals is presented in this paper, based on the effective medium theory and a number of examples are discussed where phenomena at metal surfaces are dominated by manyatom interactions: adatom-adatom interactions, nucleation and growth, and reconstructions.
36 citations
TL;DR: In this article, a set of molecular dynamics simulations from which the pair correlation function of small metallic particles can be obtained is used to estimate the errors arising from the standard EXAFS analysis, in particular the errors due to the exclusion of the low momentum information and the non-transferability of the amplitude function.
Abstract: By use of a newly developed model, a more accurate determination of metal particle size from a standard analysis of an EXAFS experiment is now possible1). The model is based on a set of molecular dynamics simulations from which the pair correlation function of small metallic particles can be obtained. The model allows an estimation of the errors arising from the standard EXAFS analysis, in particular the errors due to the exclusion of the low momentum information as well as the non-transferability of the amplitude function.
22 citations
TL;DR: A theoretical analysis of the free energy and entropy barriers in the exchange and bridge diffusion paths for adatom self-diffusion on Cu(100) is made in this article, where the effective medium theory is used to calculate the energetics.
21 citations
TL;DR: In this article, a density functional calculation within the generalized gradient approximation of the H2 induced dipole moment along the reaction path for dissociation outside an Al(110) surface is presented.
15 citations
TL;DR: In this article, a theoretical modeling of the potassium-induced stabilization of CO adsorbed on Ni(100) is presented, where only electrostatic adsorbate-adsorbate interactions are included in a dipole model, and with input parameters (the dipole moment and polarizability) taken from work function measurements, a semi-quantitative account can be given of the recent micro-calorimetry measurements of Al-Sarraf, Stuckless and King.
Journal Article•
TL;DR: In this paper, the authors studied the correlation between the catalytic activiyies of hydrotreating catalysts and their position in the periodic table, and showed that the correlation is not limited to catalytic activation.
Abstract: In this paper, the authors study the correlation between the catalytic activiyies of hydrotreating catalysts and their position in the periodic table.
01 Jan 1993
TL;DR: In this paper, a new method based on the effective medium theory is presented for calculating the total energy for a system of interacting atoms, which is ab initio in the sense that all ingoing quantities are calculated directly without fitting to experiment or other calculations.
Abstract: A new method based on the effective-medium theory is presented for calculating the total energy for a system of interacting atoms. It is ab initio in the sense that all ingoing quantities are calculated directly without fitting to experiment or other calculations. It is approximate in the sense that simplifications in the total energy expression have been introduced and various numerical interpolation schemes have been used to get a method which is computationally efficient. The approximations all rely strongly on the variational properties of the total-energy functional. The method is tested for various bulk and surface properties of Al, and is found to be superior to the usual effective-medium theory and related methods.