Formation of a non-classical "eta(2)-H-2-Ag" hydride in zeolitic materials

Quantum chemical calculations including DFT, MP2, MP4 and QCISD predict the formation of non-classical eta(2)-hydride of Ag+ coordinated to two oxygen atoms, in the frameworks of various zeolites. These model calculations are compared with existing zeolite structural data, other modelling works, and Inelastic Neutron Scattering (INS) spectroscopy data of dihydrogen adsorbed in a Ag-exchanged zeolite with LTA topology. It is also found that, although a little less stable, the corresponding eta(2)-H-2-Ag+ exist as well in the gas phase. (C) 2011 Elsevier B.V. All rights reserved.