The effect of nitrogen dopant on hydrogenated graphene for hydrogen storage application

International Seminar on Metallurgy and Materials

Ganta, M.^1 ; Susilo, D.N.A.^1 ; Sunnardianto, G.K.^1^2 ; Handayani, M.^3

Faculty of Engineering and Technology, Sampoerna University, Jl. Raya Pasar Minggu, Kav 16, Jakarta, Indonesia^1

Research Center for Chemistry, Indonesian Institute of Science (LIPI), Puspiptek Serpong, Tangerang Selatan

15314, Indonesia^2

Research Center for Metallurgy and Material, Indonesian Institute of Science (LIPI), Puspiptek Serpong, Tangerang Selatan

15314, Indonesia^3

关键词: Activation barriers;    Charge-transfer rate;    First principle calculations;    Geometry optimization;    Hydrogen molecule;    Nearest neighbors;    Nitrogen doped graphene;    Reaction pathways;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/541/1/012003/pdf
DOI  :  10.1088/1757-899X/541/1/012003

来源: IOP

【 摘 要 】

We investigated the effect of nitrogen dopant on the charge transfer rate (CTR) and reaction pathways of hydrogen molecule dissociation on graphene and nitrogen-doped graphene based upon first principle calculation. We found that the nitrogen atom form covalent bonds with the carbon atoms with bond length of C-N of 1.41 Å. The geometry optimization results in nitrogen doped pristine graphene revealed that nitrogen pulled downward the nearest neighbor of carbon atom, thus the structure is a bit downward. We found the charge transfer rates from hydrogen to carbon atom is decrease with respect to pristine graphene and nitrogen doping also can decrease the activation barrier of hydrogen molecule dissociation on graphene surfaces.