Calcium-atom-modified boron phosphide (BP) biphenylene as an efficient hydrogen storage material.

ABSTRACT: Porous nanosheets have attracted significant attention as viable options for energy storage materials because of their exceptionally large specific surface areas. A recent study (Int. J. Hydrogen Energy, 2024, 66, 33-39) has demonstrated that Li/Na-metalized inorganic BP-biphenylene (b-B₃P₃) and graphenylene (g-B₆P₆) analogues possess suitable functionalities for hydrogen (H₂) storage. Herein, we evaluate the H₂ storage performance of alkaline earth metal (AEM = Be, Mg, Ca)-decorated b-B₃P₃ and g-B₆P₆ structures based on first-principles density functional theory (DFT) calculations. Our investigations revealed that individual Be and Mg atoms are not stable on pure b-B

SUBMITTER: Abdullahi YZ 

PROVIDER: S-EPMC11635407 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature