The covalent-band theory of catalysis. Transition metals-catalysts. synthesis

The participation of catalyst-metal in product synthesis may be approximately divided into classical and quantum parts. The Coulomb attraction of heteropolar fragments and their diffusion over the catalyst surface are calculated by classical methods. The quantum nature of the effect manifests itself in charges' screening and in a relationship of diffusion activation energy Ea(Gamma) with covalent-energy gradients F. The concentration of product molecules v, depends also on F, lattice elastic deformation by adsorbed fragments (ions), and chemical-bond fluctuations (CBF). The increases of temperature T and CBF density destabilize of ions' solution in a metal. The transition to nanosizes L requires the account of a possibility of the phase-state change (b.c.c.-f.c.c. transition in Fe etc.) at v,(L) calculation. The role of spin (exchange) effects in chemical reactions is taken into account in values Of F(S-T, s(T)), depending on mean spins of catalyst ST and fragment S-T. In the case of nontransition metal (Cu and others), its high temperature (T congruent to 10(3) K) plays the main role that increases sharply the mean energy of molecules' ensemble (E) over bar (T) [1] and product mass v(M)(T). The band-electrons' role in the catalysis effect is found to be secondary for both transition metals-catalysts and nontransition ones.