Diffusion of hydrogen, carbon and oxygen in the presence of hydrogen coadsorbed onto iron surfaces

Density-functional theory calculations based on the GGA-PBE (generalized gradient approximation Perdew–Burke–Ernzerhof) exchange correlation functional were used to investigate the effect of hydrogen on the diffusion of adsorbed carbon, oxygen and hydrogen on the surface of Fe(100). The diffusion en...

Full description

Autores:

Amaya Roncancio, S.
Linares, D.
Sapag, K.
Restrepo Parra, E.

Tipo de recurso:

Article of journal

Fecha de publicación:

2022

Institución:

Corporación Universidad de la Costa

Repositorio:

REDICUC - Repositorio CUC

Idioma:

eng

OAI Identifier:

oai:repositorio.cuc.edu.co:11323/9284

Acceso en línea:

https://hdl.handle.net/11323/9284
https://doi.org/10.1016/j.molstruc.2022.132397.
https://repositorio.cuc.edu.co/

Palabra clave:

GGA-PBE
Binding energy
Hollow site
Bridge site
Diffusion coefficient

Rights

embargoedAccess

License

Atribución-NoComercial-SinDerivadas 4.0 Internacional (CC BY-NC-ND 4.0)