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

International Seminar on Metallurgy and Materials

Susilo, D.N.A.^1 ; Ganta, M.^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), Kawasan 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: Carbon atoms;    Charge-transfer rate;    Hydrogen adsorption;    Reaction pathways;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/541/1/012004/pdf
DOI  :  10.1088/1757-899X/541/1/012004

来源: IOP

【 摘 要 】

We investigate the effect of boron dopant on the charge transfer and reaction pathways of hydrogenated graphene based upon density functional theory calculation. We focused on the particularly the charge transfer rate of trimer hydrogen adsorption and its reaction pathways. Firstly, we investigated the effect of B dopant on the pristine graphene which is revealed that B-C bond length prior to hydrogenation is around 1.49 Å resulting the deformed structure of graphene since the size of boron is a bit larger that carbon atom. We have also calculated the charge transfer (CTR) from hydrogen to carbon atom after boron subtitution, we found that there is an increasing the CTR with respect to the pristine graphene indicated that the strong bond length between hydrogen and carbon.