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Theoretical Studies on the Direct Propylene Epoxidation Using Gold-Based Catalysts: A Mini-Review

1
Department of Chemical and Biological Engineering, The University of Alabama, Tuscaloosa, AL 35487, USA
2
Department of Chemical and Materials Engineering, The University of Alabama in Huntsville, Huntsville, AL 35899, USA
*
Author to whom correspondence should be addressed.
Catalysts 2018, 8(10), 421; https://doi.org/10.3390/catal8100421
Received: 3 September 2018 / Revised: 22 September 2018 / Accepted: 25 September 2018 / Published: 27 September 2018
(This article belongs to the Section Computational Catalysis)
Direct propylene epoxidation using Au-based catalysts is an important gas-phase reaction and is clearly a promising route for the future industrial production of propylene oxide (PO). For instance, gold nanoparticles or clusters that consist of a small number of atoms demonstrate unique and even unexpected properties, since the high ratio of surface to bulk atoms can provide new reaction pathways with lower activation barriers. Support materials can have a remarkable effect on Au nanoparticles or clusters due to charge transfer. Moreover, Au (or Au-based alloy, such as Au–Pd) can be loaded on supports to form active interfacial sites (or multiple interfaces). Model studies are needed to help probe the underlying mechanistic aspects and identify key factors controlling the activity and selectivity. The current theoretical/computational progress on this system is reviewed with respect to the molecular- and catalyst-level aspects (e.g., first-principles calculations and kinetic modeling) of propylene epoxidation over Au-based catalysts. This includes an analysis of H2 and O2 adsorption, H2O2 (OOH) species formation, epoxidation of propylene into PO, as well as possible byproduct formation. These studies have provided a better understanding of the nature of the active centers and the dominant reaction mechanisms, and thus, could potentially be used to design novel catalysts with improved efficiency. View Full-Text
Keywords: propylene epoxidation; gold; computational chemistry; active centers; reaction mechanisms propylene epoxidation; gold; computational chemistry; active centers; reaction mechanisms
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MDPI and ACS Style

Ji, J.; Lu, Z.; Lei, Y.; Turner, C.H. Theoretical Studies on the Direct Propylene Epoxidation Using Gold-Based Catalysts: A Mini-Review. Catalysts 2018, 8, 421.

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