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Updated: Aug 12, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Ultrasonication-Induced Strong Metal-Support Interaction Construction in Water Towards Enhanced Catalysis
Kevin M Siniard1, Meijia Li2, Shi-Ze Yang3
1Department of Chemistry, Institute for Advanced Materials and Manufacturing, University of Tennessee, Knoxville, Knoxville, TN-37996, USA.
Abstract:
The development of facile methodologies to afford robust supported metal nanocatalysts under mild conditions is highly desirable yet challenging, particularly via strong metal-support interactions (SMSI) construction. State-of-the-art approaches capable of generating SMSI encapsulation mainly focus on high temperature annealing in reductive/oxidative atmosphere. Herein, ultra-stable metal nanocatalysts based on SMSI construction were produced by leveraging the instantaneous high-energy input from ultrasonication under ambient conditions in H2 O, which could rapidly afford abundant active intermediates, Ti3+ ions, and oxygen vacancies within the scaffolds to induce the SMSI overlayer formation. The encapsulation degree could be tuned and controlled via the reducibility of the solvents and the ultrasonication parameters. This facile and efficient approach could be further extended to diverse metal oxide supports and noble metal NPs leading to enhanced performance in hydrogenation reactions and CO2 conversion.
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