Investigation of complex iron surface catalytic chemistry using the ReaxFF reactive force field method

JOM

Volumn 64, Issue 12, 2012, Pages 1426-1437

  Zou, Chenyu ^a   Van Duin, Adri ^a  

^a The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKENYL; C-C COUPLING; CARBENES; CARBON ATOMS; CATALYTIC CHEMISTRY; CATALYTIC SURFACES; CHAIN INITIATION; CO MOLECULE; COORDINATION ANALYSIS; DIFFERENT MECHANISMS; ELEVATED TEMPERATURE; EXPERIMENTAL OBSERVATION; HETEROGENEOUS CATALYTIC SYSTEMS; HYDROCARBON CHAINS; INTERMEDIATE SPECIE; IRON CATALYST; IRON SURFACE; MOLECULAR DYNAMICS SIMULATIONS; REACTIVE FORCE FIELD; SURFACE CARBIDES; SURFACE CARBON; SURFACE DEFORMATION;

ATOMS; CARBIDES; CARBON; CARBON MONOXIDE; CATALYSTS; METHANE; MOLECULAR DYNAMICS; ORGANIC COMPOUNDS; QUANTUM THEORY; SURFACE CHEMISTRY;

HYDROGENATION;

EID: 84869873091     PISSN: 10474838     EISSN: 15431851     Source Type: Journal    
DOI: 10.1007/s11837-012-0463-5     Document Type: Article

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