Superalkalis with Hydrogen as Central Electronegative Atom and their Possible Applications: Ab Initio and DFT Study

Area of Science:

• Quantum Chemistry
• Materials Science
• Inorganic Chemistry

Background:

• Superalkalis possess ionization energies lower than alkali metals, offering unique chemical properties.
• They typically feature an electronegative core surrounded by metal ligands.
• Their low ionization energies and strong reducing capabilities make them valuable in various applications.

Purpose of the Study:

• To design and characterize novel superalkalis using hydrogen as the central atom.
• To investigate the stability and electronic properties of these new superalkali species.
• To explore potential applications in catalysis and materials science.

Main Methods:

• High-level ab initio calculations, including Coupled Cluster Singles Doubles with Perturbative Triples (CCSD(T)) and Møller–Plesset perturbation theory (MP2).
• Density functional theory (DFT) using the ωB97X-D functional.
• Analysis of binding and dissociation energies to confirm stability.

Main Results:

• Successfully designed and characterized HLi2, HLiNa, and HNa2 superalkalis for the first time.
• These superalkalis exhibit ionization energies lower than cesium.
• Demonstrated capability to reduce molecules like SO2, NO, CO2, CO, and N2, forming stable ionic complexes.
• Exhibited high non-linear optical responses.

Conclusions:

• The novel hydrogen-centered superalkalis represent a significant addition to the known superalkali family.
• Their strong reducing power suggests potential as catalysts for activating molecules with low electron affinities.
• The observed non-linear optical properties indicate promising industrial applications.