Research Projects

H2 is expected to play a significant role as an alternative fuel, but there are several challenges to overcome. One of the main challenges is the environmental-friendly method of clean H2 production. Steam methane reforming is currently the most acceptable process, but it generates large quantities of CO2 that needs in-situ capturing. H2 can also be produced by pyrolysis of methane without co-generation CO2. Solid catalysts can efficiently break methane into carbon and hydrogen, but they deactivate due to carbon formation. Motten metal/metal-halide catalysts offer several advantages, such as the separation of carbon from the molten catalyst. Inexpensive molten alkali halides or their mixtures can catalyze methane pyrolysis, with the activity being enhanced dramatically by adding transition metal halides like MnCl2 or FeCl₃. The synergy between MnCl2 and KCl may be responsible for the activity of the salt mixture, but the behavior of FeCl₃ in KCl melt is intriguing and perplexing. The researchers propose performing qualitatively accurate density functional theory calculations to understand the nature of catalytic sites in doped metal halides. They plan to study FeCl₃/KCl, MoCl₅/KCl, VCl₃/KCl, and TiCl₃/KCl systems and test some findings by performing experiments on molten salt pyrolysis of methane. An interesting extension to this work is catalysis by metals in metal halides, which have been shown to be extremely good reducing agents. The researchers will study whether Ca in CaCl2 are good reducing agents, shedding light on the nature of active sites in the melt and possible chemistries using these systems.