“…There is long argument about the nature of the active sites, Marberger et al 34 observed that the Lewis acid site is the primary site for the SCR reaction, while Brønsted acid sites served as a storage of NH 3 , and this theory is also supported by others. [72][73][74][75] To represent the reactivity of SCR catalysts more accurately, the adsorption of NH 3 is modeled with a similar approach as H 2 O. The adsorption configuration is determined by surface scans of adsorption energy over the Lewis acid sites, for each configuration with different level water coverage.…”