Mixed DFT calculations with electrochemical strategies, the potential of NiCo2O4 catalysts for electrocatalytic glycerol oxidation response (EGOR) was explored. The meticulously constructed NiCo2O4 catalysts demonstrated glorious OH* adsorption potential. In-situ generated OH* in the course of the response course of achieved excellent electrocatalytic effectivity by lowering the activation power to manage the rate-determining step (RDS).