Insights into the mechanism of heterogeneous mercury oxidation by HCl over V2O5/TiO2 catalyst: Periodic density functional theory study

Proceedings of the Combustion Institute

Volumn 35, Issue 3, 2015, Pages 2855-2865

  Zhang, Bingkai ^a   Liu, Jing ^a   Dai, Guoliang ^b   Chang, Ming ^c   Zheng, Chuguang ^a  

^a HUAZHONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b SUZHOU UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^c WUHAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Density functional theory; HCl; Mercury oxidation mechanism; SCR catalyst; V2O5 TiO2

Indexed keywords

CALCULATIONS; CATALYSTS; CATALYTIC OXIDATION; COAL; DISSOCIATION; ENERGY BARRIERS; FOSSIL FUEL POWER PLANTS; MERCURY (METAL); OXIDATION; REACTION INTERMEDIATES; SELECTIVE CATALYTIC REDUCTION; VANADIUM COMPOUNDS;

COAL-FIRED POWER PLANT; DISSOCIATION PROCESS; ELEY-RIDEAL MECHANISM; FIRST-PRINCIPLES CALCULATION; MERCURY OXIDATIONS; PERIODIC DENSITY FUNCTIONAL THEORY; RATE DETERMINING STEP; SCR CATALYSTS;

DENSITY FUNCTIONAL THEORY;

EID: 84947899560     PISSN: 15407489     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.proci.2014.06.051     Document Type: Article

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