A cluster DFT study of NH3 and NO adsorption on the (MoO2)2+/HZSM-5 surface: Lewis versus Brønsted acid sites

- NH3 adsorption is found to be more favorable energetically than NO adsorption on both Lewis and Brønsted acid sites.
- Lewis and Brønsted acid sites are competitive energetically for NH3 adsorption.
- Reduced-state Mo5+ is suggested to play a key role in adsorption and activation of NOx together with the adsorbed NH4+.