Acetylene and Ethylene Adsorption on a β-Mo2C(100) Surface: A Periodic DFT Study on the Role of C- and Mo-Terminations for Bonding and Hydrogenation Reactions

Mo2C catalysts are widely used in hydrogenation reactions; however, the role of the C and Mo terminations in these catalysts is not clear. Understanding the binding of adsorbates is key for explaining the activity of Mo2C. The adsorption of acetylene and ethylene, probe molecules representing alkyne...

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Autores:

Tipo de recurso:

Fecha de publicación:

2017

Institución:

Universidad de Medellín

Repositorio:

Repositorio UDEM

Idioma:

eng

OAI Identifier:

oai:repository.udem.edu.co:11407/4284

Acceso en línea:

http://hdl.handle.net/11407/4284

Palabra clave:

Acetylene
Adsorption
Bins
Catalyst activity
Catalysts
Chemical bonds
Density functional theory
Electronic properties
Ethylene
Hydrocarbons
Lighting
Catalytic potential
Chemical equations
Ethylene adsorption
Hydrogenation reactions
Mo-terminated surface
Orthorhombic systems
Periodic density functional theory
Unsaturated hydrocarbons
Hydrogenation

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