Formation of one-dimensional molybdenum oxide on Mo(112)
Sarp Kaya,Jonas Weissenrieder,Dario Stacchiola,Tanya K. Todorova,Marek Sierka,Joachim Sauer,Shamil K. Shaikhutdinov,Hans-Joachim Freund +7 more
TLDR
In this article, the atomic structure of a reconstructed Mo(1/1/2)-O(2/2/3) surface has been revisited using photoelectron spectroscopy with synchrotron radiation, scanning tunneling microscopy, infrared reflection absorption spectrography and density functional theory.About:
This article is published in Surface Science.The article was published on 2008-11-01 and is currently open access. It has received 22 citations till now. The article focuses on the topics: Absorption spectroscopy & Infrared spectroscopy.read more
Figures
Fig. 4 
Fig. 1 
Fig. 3 
Fig. 2 
Table 1. Binding energy and relative intensity of the Mo 3d5/2 signal in the deconvoluted XP-spectra shown in Fig. 4. 
Table 2. Binding energy and relative intensity of the experimental (at grazing emission) and calculated XP-spectra for the Mo 3d5/2 level. Numbers in parenthesis indicate the atom position as labeled in Fig. 5.
Citations
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Journal ArticleDOI
Role of Ceria in Oxidative Dehydrogenation on Supported Vanadia Catalysts
Maria Veronica Ganduglia-Pirovano,Cristina Popa,Joachim Sauer,Heather L. Abbott,Alexander Uhl,Martin Baron,Dario Stacchiola,Oleksandr Bondarchuk,Shamil K. Shaikhutdinov,Hans-Joachim Freund +9 more
TL;DR: The effect of the suppport on oxidative dehydrogenation activity for vanadia/ceria systems is examined for the oxidation of methanol to formaldehyde by use of well-defined VO(x)/CeO(2)(111) model catalysts.
Journal ArticleDOI
Towards operando computational modeling in heterogeneous catalysis.
Lukáš Grajciar,Christopher J. Heard,Anton A. Bondarenko,Mikhail V. Polynski,Jittima Meeprasert,Evgeny A. Pidko,Evgeny A. Pidko,Petr Nachtigall +7 more
TL;DR: An increased synergy between experimental and theoretical investigations in heterogeneous catalysis has become apparent during the last decade.
Journal ArticleDOI
Synergy between theory and experiment in structure resolution of low-dimensional oxides
TL;DR: In this paper, a review of the recent progress in joint theoretical and experimental studies aiming at atomic structure determination of low-dimensional metal oxides is presented, and it is shown that often the only way of an unambiguous atomic structure discovery of lowdimensional systems are experimental studies combined with theoretical calculations.
Journal ArticleDOI
Ultrathin silica films on metals: the long and winding road to understanding the atomic structure.
TL;DR: The results show the structural complexity and diversity of silica overlayers on metals, providing further information towards the understanding of the atomic structure, structural dynamics and physical and chemical properties ofsilica and related materials.
Journal ArticleDOI
X-ray diffraction and photoelectron spectroscopy studies of MoO2 as catalyst for the partial oxidation of isooctane
TL;DR: In this article, X-ray diffraction and ultraviolet photoemission (UPS) experiments were carried out to examine the bulk, the core level energies, and the electronic structure of MoO 2 samples that were employed as catalysts for the partial oxidation of isooctane.
References
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
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Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.