Computational Aspects in heterogeneous nano-catalysis

Abstract

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 three-phase reactions. And,preliminary details, concerning the energetics and the vibrational properties of the isothermal adsorption of carbon monoxide on Ni group metals crystallites as well as the energetics and the conformational properties of small hydrocarbons into the zeolite channels, are reported. Other topics, presently under investigation, are also briefly mentioned along with some future directions that we intend to follow even in the aim to show possible modelling links, which occur at molecular level between catalytic processes taking place in very different physical and/or chemical conditions.