Borophene Nanosheets grafted Covalent Organic Framework: A 2D Hybrid Porous Material for Hydrogen Adsorption Studies

Abstract Two-dimensional hybrid porous materials have emerged as potential materials in recent years for advancing gas adsorption strategies, particularly in the field of physisorbed H 2 storage for future energy demand. Owing to their unique features, hybrid porous materials exhibit enhanced induction interactions with H 2 that assist in storing relatively higher gravimetric hydrogen capacities compared to their parent materials. In this study, we report a two-dimensional crystalline hybrid porous material, borophene-TpPa-1, synthesized by integrating borophene nanosheets in a covalent organic framework, TpPa-1. The hybrid remarkably exhibits enhanced hydrogen adsorption at 1.999 bar and 77 K, achieving a 1.6-fold higher uptake relative to TpPa-1. GCMC simulations attribute this observation to the enhanced enthalpy of adsorption (~ 13 kJmol -1 ), reflecting the strengthened interactions between H 2 and the hybrid. Furthermore, the DFT calculation identifies favorable sites of adsorption and confirms the formation of the hybrid structure. It also validates the enhanced H 2 adsorption in terms of adsorption energies and charge re-distribution. These results reveal that incorporation of borophene in a porous material can significantly enhance hydrogen adsorption.