用于制备H分子的硬币金属氢化物的反应活性。
Reactivity of Coinage Metal Hydrides for the Production of H Molecules.
作者信息
Iribarren Iñigo, Sánchez-Sanz Goar, Elguero José, Alkorta Ibon, Trujillo Cristina
机构信息
Trinity Biomedical Sciences Institute, School of Chemistry, The University of Dublin, Trinity College, Dublin 2, Ireland.
Irish Centre of High-End Computing, Grand Canal Quay, Dublin 2 (Ireland), & School of Chemistry, University College Dublin Belfield, Dublin 4, Ireland.
出版信息
ChemistryOpen. 2021 Aug;10(8):724-730. doi: 10.1002/open.202100108. Epub 2021 Jul 28.
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.
本工作介绍了分子氢的形成以及使用硬币金属氢化物作为潜在配合物来制氢的可能性。因此，研究了涉及两种硬币金属氢化物MH（M = Cu、Ag和Au，同二聚体和异二聚体）之间相互作用的反应。通过量子化学的从头算方法分析了与上述络合作用相对应的自由能曲线。讨论了这些中间体、最终配合物的特征以及所建立相互作用的电子密度性质。
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