Timo Jacob

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Configurations of different Pd-containing Au(111) bimetallic surfaces with Pd substituents varying from one to three atoms have been studied using density functional theory. The stability of the so-formed Pd monomers, dimers or trimers in the surface and subsurface layers of a Au(111)-(3 x 3) unit cell and their influence on the adsorption of hydrogen have(More)
Faceting is a form of self-assembly at the nanometre-scale on adsorbate-covered single-crystal surfaces, occurring when an initially planar surface converts to a "hill and valley" structure, exposing new crystal faces of nanometre-scale dimensions. Planar metal surfaces that are rough on the atomic scale, such as bcc W(111), fcc Ir(210) and hcp Re(1231),(More)
The stability of the various facets in oxygen-induced faceting of Re(1231) has been studied by low-energy electron diffraction, scanning tunneling microcopy, and synchrotron-based high-resolution X-ray photoemission spectroscopy. When Re(1231) is annealed at 800-1200 K in oxygen (10(-7) Torr), the surface becomes completely covered with nanometer-scale(More)
Molecular dynamics simulations have been performed with two reactive force fields to investigate the structure of a Pt100 cluster adsorbed on the three distinct sides of a carbon platelet. A revised Reax force field for the carbon-platinum system is presented. In the simulations, carbon platelet edges both with and without hydrogen termination have been(More)
Density functional theory calculations were performed to obtain an atomistic understanding of facet formation on Ir(210). We determined geometries and energetics of clean and oxygen-covered surfaces of planar Ir(210) as well as Ir(311) and two types of Ir(110) surfaces, which are involved in faceting by forming three-sided nanopyramids. Using the energies(More)
Temperature programmed desorption (TPD) and density functional theory (DFT) are used to investigate adsorption sites and reaction of coadsorbed NO and CO on planar Ir(210) and faceted Ir(210) with tailored sizes of three-sided nanopyramids exposing (311), (31 1) and (110) faces. Both planar and faceted Ir(210) are highly active for reduction of NO by CO(More)
This paper investigates the reactivity of elemental carbon films deposited from the vapor phase with Fe and Ni substrates at room temperature. X-ray photoelectron spectroscopy (XPS) measurements are presented as a method for evaluating kinetic reaction data. Carbon films are deposited on different surface orientations representing geometries from a dense(More)
Nanoparticles of Pt/Ni alloys represent state of the art electrocatalysts for fuel cell reactions. Density functional theory (DFT) based calculations along with in situ X-ray absorption spectroscopy (XAS) data show that the surface structure of Pt3Ni nanoparticulate alloys is potential-dependent during electrocatalytic reactions. Pt3Ni based(More)