DFT study of nitrided zeolites: Mechanism of nitrogen substitution in HY and silicalite

Agarwal, VHuber, GWConner, WCAuerbach, SM2024-04-262024-04-26201010.1016/j.jcat.2009.10.015https://hdl.handle.net/20.500.14394/6063Nitrided zeolites, Solid base catalysts, Ammonolysis, Mechanism, Nudged elastic band, ONIOM, Density-functional theory,DFT study of nitrided zeolites: Mechanism of nitrogen substitution in HY and silicalitearticle