Si₂BN monolayers as promising candidates for hydrogen storage

Abstract

The Si2BN monolayer is predicted to be a promising candidate for molecular hydrogen storage.

Highly efficient hydrogen storage of a Sc decorated biphenylene monolayer near ambient temperature: ab initio simulations

“…The average binding energies of absorbed H 2 molecules with van der Waals correction is −0.412 eV and its corresponding desorption temperature is 305 K, calculated with the following van't Hoff equation. 98–100 where T d , E b , k B , P , R , and Δ S are desorption temperature, adsorption energy, Boltzmann constant, ambient pressure, gas constant, and change in entropy for H 2 molecules going from gas phase to liquid phase (130.68 J K −1 mol −1 101 ), respectively. The strongly (−0.53 eV) and weakly (−0.27 eV) attached hydrogen molecules set the maximum and minimum limit of desorption temperature.…”

Adsorption, Gas-Sensing, and Optical Properties of Molecules on a Diazine Monolayer: A First-Principles Study

“…Based on these analyses, it may be concluded that these three molecules are all physisorbed on the diazine monolayer. To clarify the physisorption of molecules on the monolayer, we also investigated the electron localization function (ELF), which is an efficient method to understand the features of chemical bonding, the lone electron pairs (nonbonding electron pairs), and (non)­covalent interactions between the molecules and the monolayer, − and the results of the analysis of the characteristics of chemical bonding for the molecule adsorption system are similar to those of the noncovalent interactions analysis. , The ELF function has values between 0 and 1, which represents delocalization and the perfect localization features of the covalent bonding or the lone electron pairs, respectively. The ELF plots for the adsorption of the considered three molecules are presented in Figure a–c.…”

From fundamental to CO2 and COCl2 gas sensing properties of pristine and defective Si2BN monolayers

“…Due to its exceptional structure and properties, the Si 2 BN-ML exhibits prospective applications beyond those of graphenes, and it has generated ample interest among the scientific community. Studies reported that the Si 2 BN-ML is suitable for the anode applications of Li-ion, Na-ion and Mg-ion batteries, 27,28 hydrogen storage, 29,30 etc. In 2018, by employing time-dependent density functional theory (TDDFT) calculations, Yuan et al investigated the optoelectronic and photosensitive detector applications of Si 2 BN nanostructures and their hybrids.…”