Universal mechanism of water–sulfur synergistic poisoning on transition metal-doped TiO2 catalysts for NH3-SCR

Abstract

We elucidate a universal water–sulfur poisoning mechanism on M-doped TiO₂ using DFT calculations. Barrierless formation of surface ammonium sulfate is the dominant deactivation pathway. NH₃ adsorption energy serves as a robust descriptor to predict poisoning tendency, guiding the rational design of sulfur-resistant deNO_x catalysts.