H₂ production from ammonia borane hydrolysis with catalyst effect of Titriplex® III carbon quantum dots supported by ruthenium under different reactant Conditions: Experimental study and predictions with molecular modelling

This study presents experimental and theoretical results on the role of the catalytic effect by ruthenium added to titriplex® III Carbon Quantum Dots (CQD) support material in the hydrolysis of ammonia borane for H₂-production. H₂ production was achieved under different reactant conditions (in variable amounts of catalysis, ruthenium, NaOH, ammonia borane and at various temperature). Since the experimental results and theoretical calculations which includes the effect of all electrical forces acting on valence electrons (overlap density functions, van der Waals forces, Covalent bonding and halogen bonds) are in very good agreement in the study, some theoretical predictions are also made. By considering the rhodium element instead of the ruthenium element, the performance of the titriplex support material was estimated to be approximately 30% more effective than ruthenium. The NaOH molecule acts as a hydrolyzed water molecule with catalysis interaction and contributes to the formation of oxidized boron. When NaOH is not present, the interaction time of the ammonia borane molecule with catalysis comes to the fore. This time is called threshold time. In molecular modeling, while almost all of the ammonia borane molecules contribute to H production, only 15% of the water molecules contribute to this rate. However, while some of the released H atoms remains in the water, other parts observe to play a role in the production of H₂ and hydronium. The interaction rate of the water molecule increases with the increase in the interaction surface of the catalyst. Any external effect that prevents the formation of hydronium and accelerates the interaction of free H atoms with each other increases the efficiency. One of the predicted results in this study is that the increased pressure shows separating role for hydronium.