Graphene-based materials modified with transition metals, and their potential utilization as hydrogen storage devices, are extensively studied in the last decades. Despite this widespread interest, a comprehensive understanding of the intricate interplay between graphene-based transition metal systems and H2 molecules remains incomplete. Beyond fundamental H2 adsorption, the activation of H2 molecule, crucial for catalytic reactions and hydrogenation processes, may occur on the transition metal center. In this study, binding modes of H2 molecules on the circumcoronene (CC) decorated with Cr or Fe atoms are investigated using the DFT methods. Side-on (η2-dihydrogen bond), end-on and dissociation modes of H2 binding are explored for high (HS) and low (LS) spin states. Spin state energetics, reaction energies, QTAIM and DOS analysis are considered. Our findings revealed that CC decorated with Cr (CC-Cr) emerges as a promising material for H2 storage, with the capacity to store up to three H2 molecules on a single Cr atom. End-on interaction in HS is preferred for the first two H2 molecules bound to CC-Cr, while the side-on LS is favored for three H2 molecules. In contrast, CC decorated with Fe (CC-Fe) demonstrates the capability to activate H2 through H–H bond cleavage, a process unaffected by the presence of other H2 molecules in the vicinity of the Fe atom, exclusively favoring the HS state. In summary, our study sheds light on the intriguing binding and activation properties of H2 molecules on graphene-based transition metal systems, offering valuable insights into their potential applications in hydrogen storage and catalysis.

This research was conducted to estimate the characteristics of carbon dioxide decomposition using an inorganic sludge. The inorganic sludge was composed of high amount (66.8%) of Fe2O3. Hydrogen could be reduced with 0.247, 0.433, 0.644, and 0.749 at 350, 400, 450, and 500℃, respectively. The carbon dioxide decomposition rates at 250, 300, 350, 400, 450, and 500℃ were 32, 52, 35, 62, 75, and 84%, respectively. High temperature led to high reduction of hydrogen and better decomposition of carbon dioxide. The specific surface area of the sludge after hydrogen reduction was higher than that after carbon dioxide decomposition. The specific surface area of the sludge was more decreased with increasing of temperature.

For decompose carbon dioxide, manganese oxide was synthesized with 0.25M-MnSO4·nH2O and 0.5M-NaOH by coprecipitation. We made magnetite deoxidized manganese oxide by hydrogen reduction for 1hour at 330℃. We investigated characteristics of catalyst, hydrogen reduction degree and decomposition rate of carbon dioxide. The structure of the hausmannite certified spinel type. The specific surface area of synthesized hausmannite and deoxidized hausmannite were 22.36m2/g, 33.56m2/g respectively. The decomposition rate of CO2 of deoxidized hausmannite was 57%.