Operando XAS study on the Ni species evolution during the dimethyl ether to gasoline process over Ni-ZSM-5

The aim of this proposal is to investigate the oxidation state and local structure of active species in Ni_ZSM-5 catalysts during the dimethyl ether (DME) to gasoline process using a combination of operando X-ray absorption spectroscopy (XAS), density functional theory (DFT)-assisted EXAFS simulations, and other characterization techniques. The scientific basis of this proposal is to understand the changes of the local structure and chemical state change of Ni species under different conditions and their effect on catalytic performance, thereby unravelling the catalytic mechanism and specifying the contribution of Ni species with different oxidation states and the interaction between Ni species and carbonyls. The expected results include quantifying in-situ generated Ni species during the catalytic reaction and deciphering the local structure of Ni species, which would provide valuable insight into the catalytic mechanism and elucidate the dynamic evolution of Nickel species.