(344k) Conversion of Methane to Methanol in Cu-Exchanged SSZ-13
We have developed a thermodynamic model for Cu-SSZ-13 used to evaluate the stability of many unique Cu active sites and terminations including Cu monomers, as well as Cu-oxo and âhydroxy dimers and trimers bound to a series of local Al configurations. Using phase diagrams, we then studied the thermodynamically favored sites under different reaction conditions, and we found that the most stable Cu active site depends on the activation process used. Based on these predictions, we designed experiments to stabilize the desired active sites and evaluated the impact of the active site structure on the performance in the stepwise conversion of methane to methanol. We expect that the insights obtained here can be used to further improve and optimize the stepwise conversion of methane to methanol.
 Ravi, M.; Sushkevich, V. L.; Knorpp, A. J.; Newton, M. A.; Palagin, D.; Pinar, A. B.; Ranocchiari, M.; Bokhoven, J. A. V. Nature Catalysis 2019, 2 (6), 485â494.
 Ipek, B.; Wulfers, M. J.; Kim, H.; GÃ¶ltl, F.; ACS Catalysis 2017, 7 (7), 4291â4303.