ORCID Profile
0000-0003-0400-0932
Current Organisation
Fritz-Haber-Institut der Max-Planck-Gesellschaft
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Publisher: American Chemical Society (ACS)
Date: 03-06-2020
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0CP02800B
Abstract: Infrared multiple-photon dissociation spectroscopy has been applied to study Pt n (N 2 O) + ( n = 1–8) clusters which represent entrance-channel complexes on the reactive potential energy surface for nitrous oxide decomposition on platinum.
Publisher: American Chemical Society (ACS)
Date: 16-01-2004
DOI: 10.1021/JP036041+
Publisher: American Chemical Society (ACS)
Date: 10-03-2011
DOI: 10.1021/JP201171P
Abstract: Far- and mid-infrared multiple photon dissociation spectroscopy has been employed to study both the structure and surface reactivity of isolated cationic rhodium clusters with surface-adsorbed nitrous oxide, Rh(n)N(2)O(+) (n = 4-8). Comparison of experimental spectra recorded using the argon atom tagging method with those calculated using density functional theory (DFT) reveals that the nitrous oxide is molecularly bound on the rhodium cluster via the terminal N-atom. Binding is thought to occur exclusively on atop sites with the rhodium clusters adopting close-packed structures. In related, but conceptually different experiments, infrared pumping of the vibrational modes corresponding with the normal modes of the adsorbed N(2)O has been observed to result in the decomposition of the N(2)O moiety and the production of oxide clusters. This cluster surface chemistry is observed for all cluster sizes studied except for n = 5. Plausible N(2)O decomposition mechanisms are given based on DFT calculations using exchange-correlation functionals. Similar experiments pumping the Rh-O stretch in Rh(n)ON(2)O(+) complexes, on which the same chemistry is observed, confirm the thermal nature of this reaction.
Publisher: AIP Publishing
Date: 06-01-2010
DOI: 10.1063/1.3285266
Abstract: The geometric structure of the Rh8+ cation is investigated using a combination of far-infrared multiple photon dissociation spectroscopy and density functional theory (DFT) calculations. The energetic ordering of the different structural motifs is found to depend sensitively on the choice of pure or hybrid exchange functionals. Comparison of experimental and calculated spectra suggests the cluster to have a close-packed, bicapped octahedral structure, in contrast to recent predictions of a cubic structure for the neutral cluster. Our findings demonstrate the importance of including some exact exchange contributions in the DFT calculations, via hybrid functionals, when applied to rhodium clusters, and cast doubt on the application of pure functionals for late transition metal clusters in general.
Publisher: American Chemical Society (ACS)
Date: 03-03-2022
Publisher: American Chemical Society (ACS)
Date: 15-01-2010
DOI: 10.1021/JA907496C
Abstract: Multiple photon infrared excitation of size-selected Rh(6)N(2)O(+) clusters drives surface chemistry resulting in partially oxidized clusters.
Publisher: AIP Publishing
Date: 07-12-2010
DOI: 10.1063/1.3509778
Abstract: The geometric structures of small cationic rhodium clusters Rh \\documentclass[12pt]{minimal}\\begin{document}$_n^+$\\end{document}n+ (n = 6–12) are investigated by comparison of experimental far-infrared multiple photon dissociation spectra with spectra calculated using density functional theory. The clusters are found to favor structures based on octahedral and tetrahedral motifs for most of the sizes considered, in contrast to previous theoretical predictions that rhodium clusters should favor cubic motifs. Our findings highlight the need for further development of theoretical and computational methods to treat these high-spin transition metal clusters.
Publisher: American Physical Society (APS)
Date: 16-07-2021
Publisher: Wiley
Date: 12-10-2018
Abstract: Infrared multiple photon dissociation spectroscopy (IR-MPD) has been employed to determine the nature of CO
Publisher: Royal Society of Chemistry (RSC)
Date: 2021
DOI: 10.1039/D0CP05195K
Abstract: Infrared multiple-photon dissociation spectroscopy reveals the nature of nitrous oxide binding to metal clusters.
No related grants have been discovered for André Fielicke.