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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Interfacial Effects of Catalysis in Pickering Emulsions
Jun Tang1,2, Boyu Zhang3, Ming Zhang1
1School of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, People's Republic of China.
Abstract:
Liquid-liquid or gas-liquid interfaces are ubiquitous in nature and in industrial production. Understanding the unique effects arising from the asymmetric interfaces and controlling the catalytic reactions are frontiers of physical chemistry. However, our understanding of the reactivity and selectivity at the interfaces remains scant. Pickering emulsions are emerging as a stable biphasic reaction system, which provides a new opportunity for clarifying the inherent features responsible for prominent interfacial reactivity or selectivity. This Perspective tentatively discusses the unique effects of interfacial adsorption, hydrogen bonding of water molecules, and strong electric field at the interfaces. Additionally, it highlights key insights into the fundamental mechanisms of reaction kinetic and thermodynamic alterations, molecular orientations, and the spontaneous generation of reactive species at the interfaces through representative examples. Finally, we delineate the current challenges and propose future research directions. The perspectives advanced herein may serve as valuable guidance for the design of efficient interfacial catalytic systems.
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