Origin of selectivity switch in Fischer-Tropsch synthesis over Ru and Rh from first-principles statistical mechanics studies

Journal of the American Chemical Society

Volumn 130, Issue 25, 2008, Pages 7929-7937

  Chen, Jia ^a   Liu, Zhi Pan ^a  

^a FUDAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; CATALYSIS; CATALYST ACTIVITY; CATALYST SELECTIVITY; CHEMICAL INDUSTRY; CHEMICALS; COBALT ALLOYS; COBALT COMPOUNDS; COSMIC RAY DETECTORS; HYDROCARBONS; MECHANICS; METALS; MONTE CARLO METHODS; ORGANIC COMPOUNDS; RATE CONSTANTS; REACTION RATES; RHODIUM; RUTHENIUM; SPECTROSCOPIC ANALYSIS; STATISTICAL MECHANICS; SULFUR COMPOUNDS; SURFACE PROPERTIES; SURFACE REACTIONS; SURFACES; SYNTHESIS (CHEMICAL); TRANSITION METALS;

(1 1 0) SURFACE; (ALGORITHMIC) COMPLEXITY; AMERICAN CHEMICAL SOCIETY (ACS); CARBON RICH; CATALYTIC ROLE; CHAIN PROPAGATION; CO DISSOCIATION; DFT CALCULATIONS; ELEMENTARY STEPS; FIRST-PRINCIPLES; FISCHER TROPSCH (FT); FISCHER-TROPSCH SYNTHESIS (FTS); GENERAL MECHANISM; GRAND CANONICAL MONTE CARLO (GCMC) SIMULATIONS; HETEROGENEOUS CATALYSIS; LONG-CHAIN HYDROCARBONS; PRODUCT DISTRIBUTIONS; SURFACE STEPS; SYNTHESIS (OF CHIRAL IONIC LIQUIDS); TRANSITION (JEL CLASSIFICATIONS:E52 ,E41 ,E31); WORKING TEMPERATURES;

FISCHER-TROPSCH SYNTHESIS;

CARBON; CARBON MONOXIDE; HYDROCARBON; RHENIUM; RUTHENIUM; TRANSITION ELEMENT;

ARTICLE; CATALYSIS; CHEMICAL INTERACTION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; FISCHER TROPSCH SYNTHESIS; HYDROGENATION; MONTE CARLO METHOD; REACTION TIME; STATISTICAL ANALYSIS; SURFACE PROPERTY; TEMPERATURE; THERMODYNAMICS;

EID: 45749120401     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja7112239     Document Type: Article

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