Interaction of N₂, O₂ and H₂ Molecules with Superalkalis

Area of Science:

• Computational Chemistry
• Materials Science

Background:

• Superalkalis (SAs) exhibit lower ionization energies than alkali atoms, acting as potent reducing agents.
• Understanding SA interactions with small diatomic molecules is crucial for chemical reduction and adsorption processes.

Purpose of the Study:

• To investigate the interaction of superalkalis (FLi2, OLi3, NLi4) with diatomic molecules (N2, O2, H2) using computational methods.
• To characterize the resulting SA-X2 complexes and elucidate the nature of their interactions.

Main Methods:

• Møller-Plesset perturbation theory (MP2) was employed for theoretical calculations.
• Analysis of interaction parameters in SA-X2 complexes.

Main Results:

• SA-O2 complexes showed strong ionic interactions, reducing O2 to O2- anions.
• SA-N2 complexes exhibited both ionic and covalent interactions, with lowest energy isomers being covalently bonded without charge transfer.
• SA-H2 interactions resulted in weakly bound complexes, facilitating H2 adsorption.

Conclusions:

• The interaction type is strongly correlated with the electron affinity of the diatomic molecules.
• Findings offer insights into small molecule activation, reduction, and adsorption, with potential applications in catalysis and materials science.