A key focus in heterogeneous catalysis is to understand the dominant reaction paths and to isolate the character of the active sites. This is a challenge because of the dynamic character of the catalyst, which may undergo structural and phase changes as a response to the reaction conditions. To obtain information on the active site, the catalyst should preferably be characterized during operando conditions. The need to account for reaction conditions applies also to computational work with the purpose to establish links between elementary steps and catalyst activity.<br/>I will discuss our recent efforts to understand oxidation and hydrogenation reactions over metal and oxide surfaces using first principles calculations exemplifying different aspects of operando computational catalysis. Special attention will be given our attempts to perform explicit simulations of nanoparticle kinetics. The examples will cover how composition, size, shape and strain may affect activity and selectivity.

Catalysis from first principles: Towards <i>operando</i> computational catalysis

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Catalysis from first principles: Towards operando computational catalysis