Systematic Theoretical Study of Ethylene Adsorption on δ-MoC(001), TiC(001), and ZrC(001) Surfaces

A systematic study of ethylene adsorption over δ-MoC(001), TiC(001), and ZrC(001) surfaces was conducted by means of calculations based on periodic density functional theory. The structure and electronic properties of each carbide pristine surface had a strong influence in the bonding of ethylene. I...

Full description

Autores:

Tipo de recurso:

Fecha de publicación:

2016

Institución:

Universidad de Medellín

Repositorio:

Repositorio UDEM

Idioma:

eng

OAI Identifier:

oai:repository.udem.edu.co:11407/2872

Acceso en línea:

http://hdl.handle.net/11407/2872

Palabra clave:

Adsorption
Binding energy
Bins
Carbides
Carbon
Chemical bonds
Electronic properties
Ethylene
Platinum
Titanium carbide
Van der Waals forces
Zirconium compounds
Adsorbate-geometry
Adsorption process
Binding geometries
Bonding mechanism
Ethylene adsorption
Hydrogenation of olefins
Periodic density functional theory
Van der Waals correction
Density functional theory

Rights

restrictedAccess

License

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