Atomistic characterisation of graphite oxidation and thermal decomposition mechanism under isothermal and Non-Isothermal heating scheme

•Quantitative MD-ReaxFF simulations were performed to explore the graphite oxidation.•Multiple characterisation methods were proposed to extract graphite’s kinetics.•Graphite oxidation mechanism were explored under iso and non-isothermal schemes.•Thermokinetics extracted from MD studies are in good agreement with experiment data.•Non-isothermal simulations revealed the initial mechanism affected by heating rates.