The reaction mechanism and properties of a catalytic process are primarily determined by the interactions between reacting species and active sites. However, these interactions are often challenging to be experimentally measured, especially for transition states and active intermediates with transient characteristic. Therefore, it is of significant importance to establish exact relationships between chemical–active site interactions and catalyst parameters, which would allow more accurate calculation of these interactions, advance their mechanistic understanding and provide theoretical guidance for catalyst development.<br/>Herein we report our recent research efforts, by means of combinational computational chemistry and experimental catalysis, on identifying new governing catalyst material parameters and establishing their correlations with chemical-active site interactions, with aims at achieving explicit functions that can be used to calculate strength of these interactions and predict properties of reactions on transition metal and reducible oxide catalyst materials.

Toward a more accurate depiction of chemical-active site interactions using catalyst material parameters

2019 Spring National Meeting

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