Periodic DFT insights into hydrogen storage of a B<sub>4</sub>CN<sub>3</sub> nanosheet
Rezvan Rahimi, Mohammad Solimannejad
Abstract
The B<sub>4</sub>CN<sub>3</sub> monolayer is fulfilling both the conditions for utilizing it as a hydrogen storage material. First, favorable averaged adsorption energy per H<sub>2</sub> molecule which is within the ideal range for faster adsorption/desorption kinetics and second, the H<sub>2</sub> uptake capacity of B<sub>4</sub>CN<sub>3</sub> monolayer is higher than the target set by DOE (5.5 wt% by 2020).
Topics & Concepts
ChemistryMonolayerNanosheetHydrogen storageAdsorptionDesorptionHydrogenMoleculeKineticsPhysical chemistryAnalytical Chemistry (journal)CrystallographyOrganic chemistryBiochemistryPhysicsQuantum mechanicsBoron and Carbon Nanomaterials ResearchMXene and MAX Phase MaterialsHydrogen Storage and Materials