Double vacancy on BN layer: A natural trap for Hydrogen Molecule

7th International Congress of Engineering Physics

物理学;工业技术

Arellano, J.S.^1

Departamento de Ciencias Básicas, Universidad Autónoma Metropolitana Azcapotzalco, Colonia Reynosa Tamaulipas, Av. San Pablo 180, México D.F.

02200., Mexico^1

关键词: B atoms;    Boron atom;    Carbon vacancy;    Cell parameter;    Empty space;    Graphene layers;    Hydrogen molecule;    Nitrogen atom;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/582/1/012060/pdf
DOI  :  10.1088/1742-6596/582/1/012060

学科分类：工业工程学

来源: IOP

【 摘 要 】

A pair of vacancies, one of boron and other of nitrogen atom at a flat layer becomes a natural trap to capture a hydrogen molecule at the center of the cavity defined by the empty space left by the lack of a nitrogen and a boron atom at the perfect BN layer formed by 16 N atoms and 16 B atoms. The adsorption of the hydrogen molecule is compared with the equivalent graphene layer with a pair of carbon vacancies. The little increase in the BN cell parameter respect to the graphene cell parameter, besides the differences between N, B and C atoms helps to explain the easier adsorption on the defective BN layer.