Effect of Hydrogen Adsorption on Pt Nanoparticle Encapsulated in NaY Zeolite: Combined Study of WT XAFS and DFT Calculation

Extensive research has been conducted on platinum nanoparticles or clusters supported on zeolite for various catalytic applications, primarily due to the well-defined structure contained within the pore. The preparation and characterization of these particles have been thoroughly examined using advanced techniques such as X-ray absorption fine structures (XAFSs), both in situ and ex situ. In this study, we employed the Wavelet method to analyze the structure of platinum nanoparticles encapsulated within the supercage of a Y zeolite, where XAFS data were collected over a temperature range of 100 K to 423 K, both with and without hydrogen. The adsorption of hydrogen caused a relaxation in the structure of the platinum nanoparticles, thus leading to a decrease in the Pt-Pt distance and resulting in a lower Debye-Waller factor compared to bare nanoparticles. This structural change induced by hydrogen chemisorption aligns with the findings of the density functional theory (DFT) calculations for Pt13 nanoparticles located in the supercage. The relaxation of the structure results in charge redistribution, thereby ultimately generating atomic hydrogen with a partial negative charge, which is crucial for catalytic processes.