Efficient and effective control of airborne Hg 0 emission during fossil fuels utilization is one of many challenges. The catalytic oxidation of Hg 0 to Hg 2+ is a promising approach for mercury removal as it enables mercury capture at existing air pollution control devices. In this study, IrO 2 was studied in detail based on density functional theory to show the interactions between Hg 0 and O 2 on the IrO 2 (110) surface. On the basis of the full optimizations of the IrO 2 (110) surface, five stable Hg adsorption configurations have been identified, among which the most stable adsorption position was found to be at the top of a 5-fold coordinated Ir atom (Ir cus-top ). Furthermore, in-depth analysis of the interactions between the Hg atom and O atom on the IrO 2 (110) surface showed that the adsorption energy of O is higher than that of Hg 0 on the Ir cus-top . Moreover, the results suggest that the preadsorption of O atoms has a positive effect on the adoption of Hg, while the adsorption was identified as a chemisorption. More importantly, the Langmuir-Hinshelwood mechanism was determined to be the most probable reaction mechanism. This study provides insight into the prediction of the potential Hg 0 catalytic oxidation by O 2 on the IrO 2 (110) surface.
ASJC Scopus subject areas
- Chemical Engineering (all)
- Fuel Technology
- Energy Engineering and Power Technology