P-Tu-BRC-42 Towards the Rational Design of Catalytic Reactions: A First-Principles Based Approach from Atoms to the Reactor

Tuesday, June 4, 2013
Ballroom C (Galt House Hotel)
Matteo Maestri and Alberto Cuoci, Politecnico di Milano, Italy.
We have developed an efficient methodology that makes possible the simulation of multidimensional systems with a microkinetic description of the surface reactivity. Such an approach represents an essential step for the first-principles based multiscale analysis of catalytic processes and paves the way towards the rational design of new reaction/reactor concepts.

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