Computational Aspects in heterogeneous nano-catalysis

2006

A concise description of the metods,which we have developed and employed in studying, by first principle computational models, the field of the heterogeneous catalysis is reported here along with obtained results. In this frame, the main characterstics of the time dependent Monte Carlo modelling are illustrated. The importance of using Monte Carlo models supported by high level quantum-mechanical information, to find alternative lines in studying heterogeous catalysis and designing new catalytic experiments and applications at nanoscopic level, is stressed. Technical details are illustrated, considering applications for the hydrogenation of organic substrates on metal catalysts in two-and t…

Helicopter rotation of CO on metal surfaces: a quantum mechanichs study

2004