FDCA production from HMF via base-free oxidation is known for being eco-friendly but suffers a lot of degradation challenges during its usage, especially at the initial stage [1,2]. Consequently, we seek insight into the thermodynamic feasibility of Au, Pd and Pt favouring the degradation of HMF and HMFCA into undesired products over the oxidation routes. Highlights: ●The impact of selected metals in improving FDCA yield was explored via molecular modelling. ●The ease of HMF oxidizing toward FDCA across different metals (Au, Pd & Pt) was accounted. ●The feasibility of HMF and HMFCA degradation (Fig 1) were explored. ●The best model to catalyze the oxidation of HMF into FDCA is identified as Au.