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Compositions and Isomer Separation of Palladium Oxide Cluster Cations Studied by Ion Mobility Mass Spectrometry
journal contribution
posted on 2019-06-20, 00:00 authored by M. Abdul Latif, Jenna W. J. Wu, Toshiaki Nagata, Motoyoshi Nakano, Keijiro Ohshimo, Fuminori MisaizuGeometric structures of gas-phase
palladium oxide cluster cations,
PdnOm+, were investigated for stable compositions by ion mobility
mass spectrometry (IMMS) and quantum chemical calculations. Pure metallic
(m = 0) and oxygen-deficient (m < n) cluster cations were preferentially obtained from the
mass spectra as a result of collision-induced dissociation. Structures
of cluster series, Pd3Om+ (m = 1–6), Pd4Om+ (m = 2–8), and
Pd5Om+ (m = 3–8), were determined by comparing experimental
collision cross sections obtained by IMMS and theoretical collision
cross sections of optimized structures by density functional theory
calculations. As for the Pd3Om+ cluster cations, structural transition was observed
from one-dimensional chains to two-dimensional (2D) branched/2D sheets
and finally to three-dimensional (3D) compact structures with increasing m. These 2D and 3D isomers were found to retain their triangular
metal-core configuration. 2D sheets and 3D compact isomers that maintain
a tetrahedral metal-core configuration were assigned for the Pd4Om+ cluster ion. Two
structural isomers were assigned for Pd5Om+, one with a 3D square pyramidal metal-core configuration
and another one with a 3D distorted pentagonal. Furthermore, the structures
of oxygen-deficient cluster ions include atomic oxygen preferentially,
whereas structures with molecular oxygen were commonly assigned for
oxygen-rich (m > n) cluster ions.
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Pd 4 O m3 D isomersPd 3 O mgas-phase palladium oxide cluster cationstetrahedral metal-core configurationPd 5 O mmetal-core configurationoxygen-deficient cluster ionsIon Mobility Mass Spectrometry Geometric structuresquantum chemical calculationscluster cations2 D sheets3 D square3 Dion mobility mass spectrometryPd n O mPalladium Oxide Cluster Cations StudiedIMMS
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