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It was found the physical adsorption could be an efficient strategy for high capacity, high efficiency and high safety in hydrogen storage. In this research, a systematic investigation into the potential of the B2N monolayer as an excellent physical adsorption hydrogen storage material is conducted by utilizing the first-principles calculation method. The findings of the investigation demonstrate that the B2N monolayer has a planar lattice and excellent structural stability. It is possible for H2 molecules to adsorb onto the B2N monolayer spontaneously. Both the individual adsorption and saturation adsorption corresponded to average adsorption energies ranging from −0.221 to −0.194 eV, fulfilling the physical adsorption criteria. In the case of saturation adsorption, a 1 × 2 × 1 B2N supercell can store a total of 24 H2 molecules, with the hydrogen gravimetric density up to 14.511 wt% and volumetric density up to 138 g L−1. A semi-empirical calculation method is used to research the performance of the system in terms of adsorption and desorption with actual temperature and pressure conditions. Under the actual conditions with adsorption carried out at 30 atm/233 K and desorption carried out at 3 atm/358 K, the maximal reversible hydrogen storage capacity of the hydrogen storage system based on the B2N monolayer can still reach 12.157 wt%, which is superior to that of many other boron–nitrogen compounds and metal-free functionalized hydrogen storage materials. The findings of this work indicate that the pristine B2N monolayer is one of the promising physical adsorption materials which could achieve excellent reversible hydrogen storage under defined conditions. [ABSTRACT FROM AUTHOR]

The promise of using 2D materials for hydrogen storage has broad prospects, ascribe to their significant specific surface area and lightweight properties. In this work, the hydrogen storage capability and reversible storage mechanism of 2D penta-SiCN material are investigated based on the first-principles computational method. Thermal stability of penta-SiCN is calculated by the ab-initio molecular dynamics (AIMD) simulation and root-mean-square displacement (RMSD) algorithm. It has been found that penta-SiCN is thermodynamically stable even after adsorbing hydrogen molecules. Taking into account the benchmarks of average and continuous adsorption energies of the adsorption systems, a pristine 2 × 2 × 1 penta-SiCN substrate has the ability to adsorb up to 26H 2 molecules, which results in a maximum hydrogen storage capacity of 10.80 wt%. According to the semi-empirical calculation method that based on the thermodynamic analysis, the penta-SiCN adsorption system has a high reversible hydrogen storage capacity of 9.57 wt% within the adsorption and desorption application working conditions. The results proposed in this study demonstrates that penta-SiCN exhibits considerable promise for hydrogen storage with its substantial hydrogen storage capacity, exceptional reversibility, and eco-friendly characteristics. [Display omitted] • Pristine penta-SiCN is a promising material for hydrogen storage. • Theoretical predictions by combining DFT and a semi-empirical calculation method. • The gravimetric densities of penta-SiCN can reach 10.80 wt%. • The penta-SiCN has a high reversible hydrogen storage capacity of 9.57 wt% within the adsorption and desorption working environment. [ABSTRACT FROM AUTHOR]

It was found the physical adsorption could be an efficient strategy for high capacity, high efficiency and high safety in hydrogen storage. In this research, a systematic investigation into the potential of the B 2 N monolayer as an excellent physical adsorption hydrogen storage material is conducted by utilizing the first-principles calculation method. The findings of the investigation demonstrate that the B 2 N monolayer has a planar lattice and excellent structural stability. It is possible for H 2 molecules to adsorb onto the B 2 N monolayer spontaneously. Both the individual adsorption and saturation adsorption corresponded to average adsorption energies ranging from -0.221 to -0.194 eV, fulfilling the physical adsorption criteria. In the case of saturation adsorption, a 1 × 2 × 1 B 2 N supercell can store a total of 24 H 2 molecules, with the hydrogen gravimetric density up to 14.511 wt% and volumetric density up to 138 g L -1 . A semi-empirical calculation method is used to research the performance of the system in terms of adsorption and desorption with actual temperature and pressure conditions. Under the actual conditions with adsorption carried out at 30 atm/233 K and desorption carried out at 3 atm/358 K, the maximal reversible hydrogen storage capacity of the hydrogen storage system based on the B 2 N monolayer can still reach 12.157 wt%, which is superior to that of many other boron-nitrogen compounds and metal-free functionalized hydrogen storage materials. The findings of this work indicate that the pristine B 2 N monolayer is one of the promising physical adsorption materials which could achieve excellent reversible hydrogen storage under defined conditions.