Critical Hydrogen Coverage Effect on the Hydrogenation of Ethylene Catalyzed by δ-MoC(001): An Ab Initio Thermodynamic and Kinetic Study

The molecular mechanism of ethylene (C2H4) hydrogenation on a δ-MoC(001) surface has been studied by periodic density functional theory methods. Activation energy barriers and elementary reaction rates have been calculated as a function of the hydrogen surface coverage, θH, with relevant properties...

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Autores:

Tipo de recurso:

Fecha de publicación:

2020

Institución:

Universidad de Medellín

Repositorio:

Repositorio UDEM

Idioma:

eng

OAI Identifier:

oai:repository.udem.edu.co:11407/5933

Acceso en línea:

http://hdl.handle.net/11407/5933

Palabra clave:

coverage
density functional calculations
ethylene
hydrogenation
δ-MoC
Aliphatic compounds
Carbides
Catalysts
Density functional theory
Desorption
Energy barriers
Ethylene
Hydrogenation
Monolayers
Reaction intermediates
Reaction rates
Surface reactions
Thermodynamics
Ab initio thermodynamics
Adsorption energies
Elementary reaction
Hydrogenation reactions
Molecular mechanism
Periodic density functional theory
Rate-limiting steps
Surface intermediates
Activation energy

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http://purl.org/coar/access_right/c_16ec