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The activity in alkane metathesis of tungsten complexes grafted on gamma alumina raises many questions regarding the structure of the active site and the reaction pathways. We examine the case of a perhydrocarbyl tungsten complex on alumina from periodic density functional theory calculations. The quantum chemistry exploration of energy pathways suggests two possible mechanisms for alkane metathesis...
A systematic first-principles kinetic Monte Carlo study of the water gas shift reaction taking place on the Cu(111) surface is presented including adsorption/desorption, diffusion and other elementary chemical reactions, totalling 34 elementary steps with all reaction rates obtained from periodic density functional theory based calculations. The kinetic Monte Carlo simulations were carried out at...
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