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• HCHO oxidation by oxygen on FeN 3 -graphene surface was investigated using DFT method. • L-H mechanism plays a leading role in the oxidation of HCHO. • The HCHO oxidation reaction can be carried out spontaneously and irreversibly. • The desorption energy of the product was only 0.89 eV. • FeN 3 -graphene can be a potential and efficient catalyst for the oxidation of HCHO. Developing high activity and low cost catalyst for oxidative degradation of HCHO is critical for reduction HCHO pollution in indoor air. Herein, we proposed FeN 3 -graphene as a novel catalyst to oxidatively degrade HCHO into non-toxic H 2 O and CO 2. The DFT calculations were used to systematically study the reaction mechanism of HCHO oxidation by oxygen on the surface of FeN 3 -graphene. The L-H and E-R reaction mechanisms were adopted to guide the exploration of possible catalytic reaction pathways, and the change rules in equilibrium and rate of reaction at different reaction temperatures were obtained by thermodynamic and kinetic analysis. Five HCHO oxidative degradation paths were obtained, and the formaldehyde oxidation reaction can be carried out spontaneously and irreversibly within the temperature range of 300–800 K. At the same time, temperature showed a promoting effect on the reaction rate. The minimum activation energy is 0.95 eV, and the product needs only 0.89 eV to desorb from the catalyst surface, indicating that the catalyst has potential for practical application. Our theoretical prediction work can provide a new direction for the research and development of formaldehyde removal catalyst, and provide theoretical guidance for experimental research. [ABSTRACT FROM AUTHOR]