Influence of synthesis parameters on surface area and pore structure of reduced graphene oxide(rGO): Insight via QSDFT analysis

Herein, the influence of synthesis conditions on the specific surface area (SSA) of reduced graphene oxide (rGO) has been investigated along with pore size distribution(PSD). A series of graphene oxide (GO) samples has been prepared under different conditions and subsequently reduced by L-ascorbic acid. BET (Brunauer-Emmett-Teller) analysis showed surface area varying from 195 to 433 m²g^-1 depending on synthesis parameters. For comparison, rGO has also been prepared by adopting the conventional Hummer's method using graphite flakes and exfoliated graphite as the precursors. It has been found that exfoliating graphite at first stage plays a key role in enhancing surface area in rGO. The pore size distribution of rGO has been assessed by implementing quenched solid density functional theory (QSDFT), which showed the presence of micropores with pore width of 0.78–0.92 nm (mode) and mesopores width ranging from 3 to 25 nm. The study demonstrates that reaction conditions adopted during GO synthesis significantly affect the surface area in rGO obtained after reduction. It paves the way towards synthesizing high surface area rGO by minimizing usage of oxidants and ultrasonication, along with pore size estimation using QSDFT.