Interplay between van der Waals, Kubas, and chemisorption process when hydrogen molecules are adsorbed on pristine and Sc-functionalized BeN4

• Published in: International journal of hydrogen energy Vol. 50; pp. 1302 - 1316
• Main Authors: Mahamiya, Vikram, Dewangan, Juhee, Chakraborty, Brahmananda
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 02.01.2024
• Subjects: 2D nanomaterials; Adsorption energy; Beryllonitrene; Density functional theory; Gravimetric density; Hydrogen storage; Density functional theory; Hydrogen storage; Adsorption energy; 2D nanomaterials; Beryllonitrene; Gravimetric density

Inspired by the recent successful synthesis of the Dirac material BeN4, the interaction of dihydrogen with pristine and Sc-functionalized BeN4 is investigated using dispersion-corrected density functional theory and ab-initio molecular dynamics simulations. The simulation results show that hydrogen...