Reactivity of Coinage Metal Hydrides for the Production of H2 Molecules |
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| Authors: | Iñigo Iribarren Dr Goar Sánchez-Sanz Prof José Elguero Prof Ibon Alkorta Dr Cristina Trujillo |
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| Institution: | 1. Trinity Biomedical Sciences Institute, School of Chemistry, The University of Dublin, Trinity College, Dublin 2, Ireland;2. Irish Centre of High-End Computing, Grand Canal Quay, Dublin 2 (Ireland), & School of Chemistry, University College Dublin Belfield, Dublin 4, Ireland;3. Instituto de Química Médica IQM-CSIC, Juan de la Cierva, 3, 28006 Madrid, Spain |
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| Abstract: | The formation of molecular hydrogen as well as the possibility of using coinage metal hydrides as a prospective complex to produce hydrogen was presented in this work. Therefore, the reactions involving the interaction between two coinage metal hydrides, MH (M=Cu, Ag and Au, homo and heterodimers), were studied. The free energy profiles corresponding to aforementioned complexation were analysed by means of ab initio methods of quantum chemistry. The characteristics of these intermediates, final complexes and the electron density properties of the established interactions were discussed. |
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| Keywords: | hydrogen storage coinage hydrides QTAIM |
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