Journal ArticleDOI
Adsorption of palladium on the MgO(100) surface: Dependence on the metal coverage
TLDR
In this article, an ab initio full-potential linear muffin-tin orbital study of the electronic structure of a palladium deposit on the MgO(100) surface is presented.Abstract:
We present an ab initio full-potential linear muffin-tin orbital study of the electronic structure of a palladium deposit on the MgO(100) surface. By considering three model epitaxial deposits \char22{} a bilayer, a monolayer, and one-fourth of a monolayer \char22{} we have accessed the characteristics of the evolution of the interfacial bonding as a function of the amount of the deposited metal. We find that the adsorption is the strongest for isolated palladium atoms, and that its strength decreases with growing metal coverage. We relate this calculated tendency to changes of the chemical bonding between the deposited palladium and the surface anions.read more
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Ceramic/metal interface structures and their relationship to atomic- and meso-scale properties
TL;DR: A review of recent advances in complementary experimental and theoretical studies of ceramic/metal interfaces can be found in this paper, where the focus is on the structure, characterization, and modeling of non-reactive, bulk ceramic and metal interfaces.
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The Interaction of Coinage Metal Clusters with the MgO(100) Surface.
TL;DR: The results of a systematic study of the interaction of small coinage metal clusters (Mn, n = 1-3) and extended deposition with the regular and locally defected (Fs center and divacancy) neutral MgO(100) surface are presented in this paper.
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Electronic States and Schottky Barrier Height at Metal/MgO(100) Interfaces
TL;DR: In this paper, an ab initio total energy approach was used to study the electronic structure of metal/MgO(100) interfaces and calculate the interface density of states, electron transfer, electric dipole, and Schottky barrier height.
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Identification of defect sites on MgO(100) thin films by decoration with Pd atoms and studying CO adsorption properties.
Stéphane Abbet,Elisa Riedo,Harald Brune,Ulrich Heiz,Anna Maria Ferrari,Livia Giordano,Gianfranco Pacchioni +6 more
TL;DR: Comparisons of TDS and FTIR spectra suggest that the Pd atoms are mainly adsorbed at oxygen vacancies, and CO/Pd complexes located at the paramagnetic F(+) centers show vibrational frequencies in closest agreement with the experimental data.
Journal ArticleDOI
Characteristics of Pd adsorption on the MgO(100) surface: Role of oxygen vacancies
TL;DR: In this article, the role of surface oxygen vacancies on the characteristics of palladium deposition on the MgO (100) surface was studied using the ab initio full-potential linearized augmented plane wave approach.