Quantum mechanics based mechanisms for selective activation of hydrocarbons by mixed metal oxide heterogeneous catalysts - A tribute to Robert Grasselli

Abstract

We are gathered here to pay tribute to the enormous impact that Robert Grasselli has had on heterogeneous catalysis. At the forefront is the deep insight he brought to the field with such concepts as site isloation to explain complex multifunctional transformations such as ammoxidn. of propene to acrylonitrile and his ingenious expts. to ext. mechanistc insights. This proved to industry the impact of research on profits. He was also a keen judge of talent surrounding himself with smart innovative scientists and engineers that he mentored and stimulated to tackle quite a variety of industrial probems. From a personal level Bob's atomistic mechanisms for ammoxidn. stimulated my interest in applying quantum chem. to heterogeneous catalysis that drives me to this day. Indeed I will discuss some of these systems. Namely: Ammoxiation of propene by BiMoO3 Ammoxidn. by the combined M1 and M2 phases of the MoVNbTeOx mixed metal oxide (MMO) catalyst, with suggestions for improvments. These studies led to the Redn.-coupled Oxo Activation (ROA) principle that may play a role in a many selective oxidn. heterogeneous catalysts. If there is time, I will summarize our recent work on the Haber Bosch synthesis of ammonia from N2 and H2.