Support effect on H adsorption on a metal atom.

Abstract: We present periodic DFT calculations for studying the effect of a rutile-TiO2(110) support on the interaction of H with a metal atom M, M K to Zn. For some metals, the surface support gives a decrease of the M–H interaction strength as usually associated with SMSI. On the contrary for others, we show that the M–H interaction is enhanced by the presence of the support. Both M–H and M-support interactions are strong when each of them is associated with a strongly exothermic transfer of at least one electron, requesting the transfer of at least two electrons. [Copyright &y& Elsevier]