Open AccessReactivity of Coinage Metal Hydrides for the Production of H 2 Molecules
Author(s) -
Iribarren Iñigo,
SánchezSanz Goar,
Elguero José,
Alkorta Ibon,
Trujillo Cristina
Publication year - 2021
Publication title -
chemistryopen
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.644
H-Index - 29
ISSN - 2191-1363
DOI - 10.1002/open.202100108
Subject(s) - reactivity (psychology) , metal , chemistry , ab initio , molecule , hydrogen , computational chemistry , hydrogen molecule , quantum chemistry , ab initio quantum chemistry methods , chemical physics , organic chemistry , supramolecular chemistry , medicine , alternative medicine , pathology
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.