Unveiling reversible hydrogen storage mechanism for the 2D penta-SiCN material.

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]