Fig. 3: Theoretical investigations using density function theory (DFT) of the rapid growth mechanisms of graphene on glass fiber fabric (GFF) in dichloromethane chemical vapor deposition (CVD) system.
a Energy profiles during the full pyrolysis of dichloromethane and methane in the gas phase. b Dipole-dipole interaction resulting from the multispecies-coadsorption of Cl on Si site and CH2 on the adjacent non-bonding O site. c Changes of adsorption energy (Eads) and lifetime (τ) of dominant CH2 species at O or Si adsorption sites on Si-terminated SiO2(0001) without H passivation before and after Cl coadsorption (ΔEads = −(Eads(CH2 and Cl) − Eads(CH2))). d Energy profiles for the dehydrogenation and reconfiguration kinetics of the growing graphene zigzag edges with (blue) or without (orange) Cl participation, where (H-) Gr represents that the frontier edge of graphene is terminated by H atoms. Bottom schematic showing graphene edge dehydrogenation processes with Cl assisting.
