Oxidation of methanol by FeO2+ in water: DFT calculations in the gas phase and Ab initio MD simulations in water solution

Journal of Physical Chemistry A

Volumn 112, Issue 5, 2008, Pages 1000-1012

  Louwerse, Manuel J ^a   Vassilev, Peter ^a   Baerends, Evert Jan ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; FREE ENERGY; IRON OXIDES; MOLECULAR DYNAMICS; REACTION KINETICS;

FENTON REACTION; WATER MOLECULES;

METHANOL;

EID: 39649084657     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp075914n     Document Type: Article

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