Electronic structure calculations and high-resolution anion photoelectron spectroscopy of ZrO3H2- and ZrO3D2- were used to investigate the reaction between zirconium dioxide and a single water molecule, ZrO20/- + H2O. The obtained photoelectron spectrum employs the slow-electron velocity-map imaging (cryo-SEVI) approach and suggests the presence of two isomers. Convolution of simulated cis- and trans- dihydroxide spectra yields a computational result in excellent agreement with the experimental spectrum. Further analysis shows that, in comparison to TiO2, Zr-based catalysts may be more reactive toward hydrolysis due to greater stabilization of water-splitting by ZrO2.

Uncovering the coexistence of stereoisomers isomers in the hydrolysis of ZrO2: A coupled DFT and high-resolution photoelectron spectroscopy study

ACS Fall 2021

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