Compositions and Isomer Separation of Palladium Oxide Cluster Cations Studied by Ion Mobility Mass Spectrometry

M. Abdul Latif, Jenna W.J. Wu, Toshiaki Nagata, Motoyoshi Nakano, Keijiro Ohshimo, Fuminori Misaizu

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)


Geometric 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.

Original languageEnglish
Pages (from-to)17580-17587
Number of pages8
JournalJournal of Physical Chemistry C
Issue number28
Publication statusPublished - 2019 Jun 20


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