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Unveiling the Coexistence of Structural Isomers in the Hydrolysis of ZrO2: A Combined Computational and Photoelectron Spectroscopy Study

submitted on 03.11.2020, 04:38 and posted on 04.11.2020, 05:00 by Ali Abou Taka, Mark Babin, Xianghai Sheng, Jessalyn DeVine, Daniel Neumark, Hrant Hratchian
High-resolution anion photoelectron spectroscopy of the ZrO3H2- and ZrO3D2- anions and complementary electronic structure calculations are used to investigate the reaction between zirconium dioxide and a single water molecule, ZrO20/- + H2O. Experimental spectra of ZrO3H2- and ZrO3D2- were obtained using slow photoelectron velocity-map imaging (cryo-SEVI), revealing the presence of two dissociative adduct conformers and yielding insight into the vibronic structure of the corresponding neutral species. Franck-Condon simulations for both the \textit{cis}-- and \textit{trans}--dihydroxide structures are required to fully reproduce the experimental spectrum. Additionally, it was found that water-splitting is stabilized more by ZrO2 than TiO2, suggesting Zr-based catalysts are more reactive toward hydrolysis.


CAREER: Development of Efficient Spin Projection Models for Applications to Transition Metal Catalysis

Directorate for Mathematical & Physical Sciences

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MRI Acquisition: Multi-Environment Research Computer for Exploration and Discovery (MERCED) Cluster

Directorate for Computer & Information Science & Engineering

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Air Force Office of Scientific Research FA9550-19-1-0051

Army Research Office National Defense Science and Engineering Graduate fellowship


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University of California, Merced



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Declaration of Conflict of Interest

No conflict of interest

Version Notes

First submission version.