Ag(I) decorated isomeric triazine complexes as efficient hydrogen storage materials - A theoretical investigation

The hydrogen economy has become increasingly important in the global fuel landscape due to the rapid depletion of fossil fuels. Many transition metal-based metal-organic frameworks have been explored for hydrogen (H₂) storage, but finding an optimal solution remains challenging. This study employs Density Functional Theory (DFT) with various functionals and basis sets to examine Ag(I)-decorated isomeric triazines (123, 124, and 135 ​N-positions) as potential H₂ storage materials. We thoroughly investigate the effects of temperature, adsorption energy, and gravimetric capacity for these systems. The simulation results reveal that the isomeric triazine systems, when decorated with metal and loaded with H₂, exhibit gravimetric weight percentages between 5.08 ​wt% and 6.39 ​wt%. Analysis of average adsorption energy, Gibbs free energy change, and other DFT parameters indicates that H₂ molecules are effectively adsorbed on these systems. This research provides valuable insights for the development of stable and high-capacity H₂ storage solutions. DFT simulations at various functionals, including CAM-B3LYP, M05, and distinct basis sets, to investigate Ag(I)-decorated three isomeric triazine as a possible H 2 storage material. The temperature effect, adsorption energy, gravimetric capacity, EDA, PDOS, and ADMP have all been thoroughly investigated for the systems under consideration. • Ag(I) decorated isomeric triazine complexes have been suggested as effective materials for storing hydrogen. • These three isomeric triazines (123, 124, and 135 ​N-positions) have potential for H 2 storage. • Temperature effect, spontaneity, adsorption energy, gravimetric capacity, EDA, PDOS, and ADMP have been studied. • The gravimetric weight percentages of the model systems range from 5.08 ​wt% to 6.39 ​wt%. • This investigation ought to offer helpful direction for developing stable, high-capacity H 2 storage systems.