Splitting of multiple hydrogen molecules by bioinspired diniobium metal complexes: a DFT study

Area of Science:

• Organometallic Chemistry
• Hydrogen Storage
• Quantum Chemical Modeling

Background:

• Splitting molecular hydrogen (H2) into bridging and terminal hydrides is fundamental in transition metal chemistry.
• Developing efficient systems for multiple H2 molecule cleavage is crucial for applications like hydrogen storage.

Purpose of the Study:

• To propose a novel organometallic platform for the cleavage of multiple H2 molecules.
• To investigate the potential of diniobium complexes with pendant basic groups for hydrogen uptake.

Main Methods:

• Utilized quantum chemical modeling to study the interactions between metal centers and ligands.
• Investigated low-valent, early transition metal diniobium(II) complexes with diphosphine ligands bearing pendant amines.

Main Results:

• Demonstrated that the proposed system can favorably uptake up to 8 hydrogen atoms.
• Identified that intramolecular dihydrogen bonds significantly favor the energetics of hydrogen uptake.
• The diniobium(II) complexes exhibit stabilization of multiple oxidation states.

Conclusions:

• The novel organometallic platform shows potential for reversible splitting of multiple H2 molecules.
• Suggests new strategies for developing efficient hydrogen scavenger molecules.
• Highlights the role of intramolecular dihydrogen bonding in stabilizing hydrogen uptake.