Abstract:
In recent decades, computational catalysis utilizing quantum mechanical simulations, such as density functional theory (DFT), has been playing a critical role in the rational design of novel catalyst materials. To identify the structure of the catalyst active site and understand the catalyst properties, an integrated experimental and computational X-ray absorption spectroscopy (XAS) analysis, which enables the comprehensive characterization of structural features, is needed. Computational methods, e.g., X-ray absorption near edge structure (XANES) simulations, offer a powerful technique for interpreting experimental spectra, providing a one-to-one correspondence between molecular structures and spectral features. Such a strategy can provide reasonable catalyst structures. These structures can then be used for reaction mechanistic study to identify rate limiting steps and investigate chemical and physical properties. Additionally, the design principles for future catalyst material design and discovery are derived. In this talk, XANES simulations are used to understand the catalyst active site structure for supported single atom and cluster catalysts. Further, the investigations on catalyst materials properties, reaction mechanisms, and active site dynamic evolution and heterogeneities will be discussed utilizing quantum mechanical simulations.

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