TY - JOUR
T1 - Mechanism of Hg 0 and O 2 Interaction on the IrO 2 (110) Surface
T2 - A Density Functional Theory Study
AU - ZHAO, Haitao
AU - LIU, Shuai
AU - Li, Wentao
AU - Enujekwu, Francis
AU - Zheng, Chenghang
AU - Yu, Shuyin
AU - Gao, Xiang
AU - Wu, Tao
N1 - Publisher Copyright:
© 2019 American Chemical Society.
PY - 2019/2/21
Y1 - 2019/2/21
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85061297313&partnerID=8YFLogxK
U2 - 10.1021/acs.energyfuels.8b03600
DO - 10.1021/acs.energyfuels.8b03600
M3 - Article
AN - SCOPUS:85061297313
SN - 0887-0624
VL - 33
SP - 1354
EP - 1362
JO - Energy and Fuels
JF - Energy and Fuels
IS - 2
ER -
