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

8th International Congress of Engineering Physics

物理学;工业技术

Ramirez-De-Arellano, J.M.^1 ; Magana-Solis, L.F.^2

Tecnologico de Monterrey, Campus Ciudad de Mexico, Calle del Puente 222, Distrito Federal

14380, Mexico^1

Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, Mexico, D.F.

C.P. 01000, Mexico^2

关键词: Ab initio calculations;    Catalytic effects;    Exchange and correlation;    First-principles study;    Generalized gradients;    Hexagonal boron nitride (h-BN);    Perdew-burke-ernzerhof;    Transition metal atoms;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/792/1/012074/pdf
DOI  :  10.1088/1742-6596/792/1/012074

学科分类：工业工程学

来源: IOP

【 摘 要 】

We studied the possible catalytic effect that a transition metal atom could have after being adsorbed in a surface of hexagonal boron nitride (hBN). We considered platinum and titanium, performing ab-initio calculations, including molecular dynamics at 300K, within the Density Functional Theory. We considered an hBN surface either with a vacancy of a Boron atom, or with a vacancy of a Nitrogen atom, and we found that both titanium and platinum are absorbed at the place of the vacancy for both cases considered. Afterwards, we found that this decoration of the hBN surface indeed has a catalytic effect on the adsorption of a carbon monoxide molecule. Possible desorption was explored, at 800 K. To perform the calculations, the Quantum ESPRESSO package code was used. The generalized gradient corrected Perdew-Burke-Ernzerhof (PBE) approximation was used for the exchange and correlation functional.