The non-covalent interaction between C3N and H2

• Published in: Computational and theoretical chemistry Vol. 1242; p. 114951
• Main Authors: Yin, Yue-hong, Lu, Chao
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.12.2024
• Subjects: C3N; DFT; Hydrogen storage; Non-covalent interactions; Hydrogen storage; DFT; Non-covalent interactions; C3N
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2024.114951

Non-covalent interactions play an important role in numerous fields, particularly in physical hydrogen storage. The hydrogen storage properties of C3N are investigated by DFT calculations. The results indicated that H2 and C3N form physical adsorption. The electronic structure analysis demonstrates that both the covalent and electrostatic interactions between H2 and C3N are rather weak, while IRI analysis reveals that their interactions belong to non-valent interactions, and the further energy decomposition based on SAPT suggests that the sources of interaction energies differ for the two configurations TCR and TNR. For TCR, the induction energy is the primary contributor, for TNR, the electrostatic interaction dominates. Our comprehensive study not only enhances our understanding of the intricate interactions between H2 and C3N but also serves as a valuable guide for enhancing the adsorption strength in physical hydrogen storage systems. [Display omitted] •The hydrogen storage properties of C3N are investigated by DFT calculations.•The non-valent interactions between C3N and H2 are determined and investigated.•The energy decomposition reveals that the sources of interaction energies differ for the different configurations.