Mechanism of Hg 0 and O 2 Interaction on the IrO 2 (110) Surface: A Density Functional Theory Study

Haitao ZHAO, Shuai LIU, Wentao Li, Francis Enujekwu, Chenghang Zheng, Shuyin Yu, Xiang Gao, Tao Wu

Research output: Journal PublicationArticlepeer-review

16 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)1354-1362
Number of pages9
JournalEnergy & Fuels
Issue number2
Publication statusPublished - 21 Feb 2019

ASJC Scopus subject areas

  • Chemical Engineering (all)
  • Fuel Technology
  • Energy Engineering and Power Technology


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