Splitting of multiple hydrogen molecules by bioinspired diniobium metal complexes: a DFT study
Felipe Fantuzzi, Marco Antônio Chaer Nascimento, Bojana Ginovska, R. Morris Bullock, Simone Raugei
Abstract
A novel organometallic platform for activation and splitting of multiple H<sub>2</sub> molecules is investigated by quantum chemical calculations.
Topics & Concepts
MoleculeQuantum chemicalMetalHydrogenHydrogen moleculeComputational chemistryNanotechnologyChemical physicsChemistryMaterials scienceGroup 2 organometallic chemistryOrganic chemistryOrganometallic Complex Synthesis and CatalysisHydrogen Storage and MaterialsAsymmetric Hydrogenation and Catalysis