Effect on hydrogen adsorption due to a lonely or a pair of carbon vacancies on the graphene layer.

8th International Congress of Engineering Physics

物理学;工业技术

Arellano, J.S.^1

Departamento de Ciencias Básicas, Universidad Autónoma Metropolitana Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, México City.

02200, Mexico^1

关键词: C-C bonds;    Carbon atoms;    Carbon vacancy;    Expected effects;    Graphene layers;    Hydrogen adsorption;    Hydrogen molecule;    Single vacancies;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/792/1/012014/pdf
DOI  :  10.1088/1742-6596/792/1/012014

学科分类：工业工程学

来源: IOP

【 摘 要 】

The influence on the hydrogen molecule adsorption on a pristine and a defective graphene layer is compared. The different lengths for the C-C bonds on the graphene layer with one vacancy are visualized and compared respect to pristine graphene. The energy of formation of one vacancy is calculated and a comparison of the binding energy for the hydrogen molecule is presented when the molecule is adsorbed on pristine graphene or on the defective graphene layer. The adsorption is studied for a single vacancy and at least for two different pairs of carbon vacancies. The qualitative general result, and contrary to the expected effect of the carbon vacancies on the hydrogen adsorption is that the rearrangement of the carbon atoms on the defective graphene layer allows only a relatively small increase in the magnitude of the binding energy for the hydrogen molecule.