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

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...