Elucidates water-sulfur poisoning impacts on TiO2 catalysts, indicating design directions for improved sulfur resistance.
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 deNOx catalysts.
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Wang et al. (2026) studied this question.
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