Toward Understanding and Controlling Organic Reactions on Metal Oxide Catalysts
Source abstract
Abstract
Metal oxides have structurally complex surfaces on which a variety of adsorption site types can occur, including cation sites, anion sites, oxygen vacancy sites, and Brønsted acid sites. These sites can catalyze the catalytic transformation of organic molecules via diverse routes, thus enabling H abstraction, O abstraction, C–C bond formation, and other reactions. This Perspective provides an update on recent advances and future directions for various organic reactions on metal oxide catalyst surfaces, particularly for C–H activation of alkanes and for C–C bond formation with organic oxygenate reactants. We put emphasis on the molecular scale details, on the active site structures required to enable the formation of kinetically relevant transition states, energetic descriptors, as well as contemporary ideas to enable low activation energies. This progress has been enabled by specialized experiments and the increased capabilities of modern electronic structure calculations.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Catalytic Processes in Materials Science · Catalysis and Oxidation Reactions · Machine Learning in Materials Science
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States
EMS Energy Institute, PSU-DUT Joint Center for Energy Research and Department of Chemical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States
School of Sustainable Chemical, Biological and Materials Engineering, University of Oklahoma, Norman, Oklahoma 73019, United States
Department of Chemical Engineering and Applied Chemistry, University of Toronto, Toronto M5S 3E5, Canada
Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6201, United States
Funding
Basic Energy Sciences · National Science Foundation
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