Theoretical Insight into H2O Impact on V2O5/TiO2 Catalysts for Selective Catalytic Reduction of NOx

H2O in flue gas causes the deactivation of V2O5/TiO2 catalysts for selective catalytic reduction (SCR) of NOx with NH3 at low temperatures. Developing water resistance requires understanding the theoretical mechanism of H2O impact on the catalysts. The aim of this work was to clarify the adsorption process of H2O and the deactivation mechanism induced by H2O through density functional theory (DFT). The process of H2O adsorption was studied based on a modeled V2O5/TiO2 catalyst surface. It was found that H2O had a strong interaction with exposed titanium atoms. Water adsorption on the catalyst surface significantly alters the electronic structure of VOx sites, transforming Lewis acid sites into Br & oslash;nsted acid sites. Exposed titanium sites contribute to the decrease of Lewis acidity via adsorbed water. Ab initio thermodynamic calculations show that H2O adsorption on V2O5/TiO2 is stable at low coverage but less favorable at high coverage. Adsorption of NH3 is the most critical step for the SCR of NOx, and the adsorption of H2O can hinder this process. The H2O coverage below 15% of adsorption sites could enhance the NH3 adsorption rate and have a limited effect on the acidity, while higher coverage impeded the adsorption ability of VOx sites. This work provided electron-scale insight into the adsorption impact of H2O on the surface of V2O5/TiO2 catalysts, presented thermodynamic analysis of the adsorption of H2O and NH3, paving the way for the exploration of V2O5/TiO2 catalysts with improved water resistance.