Otero Arean, C.Turnes Palomino, G.Llop Carayol, M. R.Pulido Junquera, Maria AngelesRubes, M.Bludsky, O.Nachtigall, P.2016-06-172016-06-172009-07-280009-2614https://riunet.upv.es/handle/10251/66082[EN] Adsorption of H(2) on the zeolite Ca-A was investigated by a combination of variable temperature IR spectroscopy and calculations at the periodic DFT level. Calculations showed that adsorption complexes can be formed on two types of adsorption sites: Ca(2+) in the center of six-member rings and Ca(2+) in eight-member rings. Only the former adsorption complexes were experimentally observed in IR spectra; they are characterized by H-H stretching frequency of 4083 cm (1) and Delta H(0) = -12 kJ/mol in agreement with calculated results. The most likely explanation for not observing the adsorption complex on Ca(2+) in 8-member rings is that the geometry of the complex does not render the H-H stretching mode IR active. (C) 2009 Published by Elsevier B. V.Reserva de todos los derechosHydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigationArtÃculo10.1016/j.cplett.2009.06.058Cerrado