Open AccessThe effect of boron dopant on hydrogenated graphene for hydrogen storage application
Author(s) -
D N A Susilo,
M. Ganta,
Gagus Ketut Sunnardianto,
Murni Handayani
Publication year - 2019
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/541/1/012004
Subject(s) - graphene , dopant , boron , materials science , hydrogen , carbon fibers , density functional theory , hydrogen storage , trimer , chemical physics , atom (system on chip) , adsorption , doping , chemical engineering , computational chemistry , nanotechnology , chemistry , organic chemistry , composite number , optoelectronics , composite material , dimer , computer science , embedded system , engineering
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.