Adsorption and hydrogenation of pyridine and pyrrole on NiMoS: An ab initio density-functional theory study

Journal of Catalysis

Volumn 231, Issue 1, 2005, Pages 223-231

  Sun, Mingyong ^a   Nelson, Alan E ^a   Adjaye, John ^b  

^a UNIVERSITY OF ALBERTA   (Canada)

^b SYNCRUDE CANADA LTD   (Canada)

Author keywords

Adsorption; Density functional theory; Hydrodenitrogenation; Hydrogenation; Pyridine; Pyrrole

Indexed keywords

ACTIVATION ENERGY; ADSORPTION; APPROXIMATION THEORY; DISSOCIATION; HYDROGEN; NICKEL COMPOUNDS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

CATALYST SURFACES; DENSITY FUNCTIONAL THEORY; HYDRODENITROGENATION; MOLECULAR PLANE; REACTION PATHWAY;

NITROGEN COMPOUNDS;

CARBON; HYDROGEN SULFIDE; NICKEL; PYRIDINE; PYRROLE;

AB INITIO CALCULATION; ADSORPTION; ARTICLE; CALCULATION; CATALYST; CHEMICAL BOND; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ENERGY TRANSFER; HYDROGENATION; LANGMUIR BLODGETT FILM; QUANTUM THEORY; REACTION ANALYSIS;

EID: 15944410336     PISSN: 00219517     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jcat.2005.01.021     Document Type: Article

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