Interaction of CO with an hBN surface doped with Ti and Pt: A First Principles Study

Conferencia

Registro en:

17426588

10.1088/1742-6596/792/1/012074

http://hdl.handle.net/11285/630587

792

1

https://repositorioslatinoamericanos.uchile.cl/handle/2250/4204770

Autor

J. M. Ramírez de Arellano

Institución

Instituto Tecnológico de Monterrey (México)

Materias

Carbon monoxide

Molecular dynamics

Transition metals

Ab initio calculations

Catalytic effects

Exchange and correlation

First-principles study

Generalized gradients

Hexagonal boron nitride (h-BN)

Perdew-burke-ernzerhof

Transition metal atoms

Density functional theory

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