Oxidation mechanism of elemental mercury by HCl over MnO2 catalyst Insights from first principles》.pdf

Chemical Engineering Journal 280 (2015) 354–362 Contents lists available at ScienceDirect Chemical Engineering Journal journal homepage: www.else /locate/cej Oxidation mechanism of elemental mercury by HCl over MnO2 catalyst: Insights from first principles Bingkai Zhang a, Jing Liu a,⇑, Yingju Yang a, Ming Chang b a State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 430074, China b School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070, China h i g h l i g h t s g r a p h i c a l a b s t r a c t DFT method is used to study Hg oxidation mechanism by HCl over MnO2 catalyst. Hydroxylated and chlorinated surfaces take place under flue gas conditions. Hg oxidation reaction occurs through a Langmuir–Hinshelwood mechanism on MnO2. Hg oxidation on MnO2 prefers the Hg ? HgCl ? HgCl2 pathway. a r t i c l e i n f o a b s t r a c t Article history: Catalytic oxidation of elemental mercury from flue gas is a promising way in the field of mercury pollu- Received 8 April 2015 tion control. Among catalysts for Hg oxidation, MnO2-based materials showed high catalytic activity. The Received in revised form 9 June 2015 oxidation mechanism of Hg on the MnO (110) surface was studied by periodic density functional theory 2 Accepted 10 June 2015 calculations. The thermodynamic stability analysis suggests th