Unlocking the potential of borophene nanoribbons for efficient hydrogen storage
https://doi.org/10.1016/j.chemphys.2024.112482
This research explores the structural, electronic, optical, and hydrogen storage properties of borophene nanoribbons
(BNRs) with armchair (ANR-B-H) and zigzag (ZNR B-H) edges. Computational simulations optimized
these structures, revealing that 7ZNR-B-H has a superior binding energy. Chemical modifications, such as
fluorine passivation and functionalization, influenced bond parameters and quantum properties. Bilayer BNRs
showed increased stability and enhanced electrical conductivity. Our study demonstrated promising hydrogen
storage capabilities, with passivated and functionalized BNRs achieving suitable adsorption energies and a significant
gravimetric storage capacity of 20.32 wt%, exceeding DOE standards. NH2 functionalization notably
improved adsorption energy, enhancing potential for efficient hydrogen storage. Changes in absorption spectra
post-H2 adsorption further highlight BNRs’ potential for hydrogen storage applications. These findings provide
valuable insights into BNRs, paving the way for their use in electronic devices and hydrogen storage systems.
This study investigates the intermolecular interactions between 6-mercaptopurine (MP) and 6-thioguanine (TG)
drugs with Fe- and Ni-layered single hydroxides (LSH)…
This research explores the structural, electronic, optical, and hydrogen storage properties of borophene nanoribbons
(BNRs) with armchair (ANR-B-H) and zigzag (ZNR B-…
This study investigates chemical modifications on Germanium Sulfide (GeS) quantum dots (QDs) for selective
detection of thermal runaway gases (TRGs). We examine how doping with oxygen,…