DFT study of Hg oxidation across vanadia-titania SCR catalyst under flue gas conditions

Journal of Physical Chemistry C

Volumn 117, Issue 4, 2013, Pages 1761-1772

  Suarez Negreira, Ana ^a   Wilcox, Jennifer ^a  

^a STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO THERMODYNAMICS; ADSORBED WATER; ADSORPTION ENERGIES; DFT STUDY; ENTROPIC EFFECTS; FLUE GAS COMPONENT; FUNCTION OF PRESSURE; GAS CONDITIONS; HIGH WATER; LANGMUIR HINSHELWOOD MECHANISM; LATERAL INTERACTIONS; LEWIS BASE; NEGATIVE CHARGE; OXYGEN ATOM; SCR CATALYSTS; SURFACE INTERACTIONS; TIO; VANADIA; VANADIA-TITANIA; VANADIA-TITANIA CATALYSTS;

ADSORPTION; CALCULATIONS; CATALYSTS; DENSITY FUNCTIONAL THEORY; DESORPTION; ENTROPY; FLUE GASES; MONOLAYERS; OXIDATION; OXYGEN; TITANIUM DIOXIDE;

MERCURY COMPOUNDS;

EID: 84874438419     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp310668j     Document Type: Article

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