ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Hydrogen-based binuclear superalkalis H₂M₃ (M = Li and Na) and their catalytic applications: a theoretical study

Harshita Srivastava and Ambrish Kumar Srivastava

Department of Physics, Deen Dayal Upadhyaya Gorakhpur University, Gorakhpur, India

E-mail: aks.ddugu@gmail.com

Received: 29 November 2024  Accepted: 28 March 2025

Abstract:

We have designed and theoretically investigated a novel binuclear superalkalis H₂M₃ (M = Li and Na) using hydrogen atoms as an electronegative core at the MP2/aug-cc-pVTZ level. These species form diverse geometrical isomers whose superalkali nature has been confirmed by their ionization energy (IE), being lower than the alkali metal atom (5.4–3.9 eV). The IE of the lowest energy isomer of H₂M₃ is found to be 3.27 and 3.39 eV for M = Li and Na, respectively. The natural population analysis indicates a significant average charge transfer of −0.91e from an alkali metal atom to an individual H-atom. By performing a QTAIM analysis, we reveal the interactions are ionic in these species. We explore the possible applications of the newly designed superalkalis, including the reduction of CO₂ and the formation of stable supersalts. We have analyzed the binding energy of the newly formed H₂M₃-CO₂ clusters and H₂M₃-BF₄ (M = Li and Na) supersalts to assess their stability. These supersalts exhibit significant NLO responses, with α₀ and β₀ value of 300.72 a.u. and 15,810 a.u., respectively. This research seeks to expand the superalkali family and their applications and encourage further studies on these species.

Graphical abstract

Keywords: Chemical hydrogen storage; Green Chemistry; Hydrogen storage materials; Microwave Chemistry; Sodium; Superheavy elements; Superalkalis; Stability; Hydrogen; Reduction; Supersalts

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-025-04044-1

Chemical Papers 79 (6) 3921–3934 (2025)