Quantum mechanics based reaction mechanisms for heterogeneous catalysis: Selective oxidation and ammoxidation of alkanes and NH_3 synthesis

Advances in theory and methods of quantum mechanics and in supercomputers are making it practical to consider first principles (de novo) predictions of the mechanisms of complex catalytic reactions. We will highlight some recent advances in such methodologies, which we will illustrate with recent applications to .bul. Selective oxidn. of ethane, propane, and butane on transition metal catalysts such as VPO and MoVNbTeOx .bul. Improvement in the Haber-Bosch synthesis of NH_3 through selective alloying and doping.