Reaching two birds with one stone strategy, capable of addressing two issues with a single substance, has been widely deployed in electrochemical fields. Herein, nickel molybdate (NiMoO<inf>4</inf>) nanorods-decorated Ti<inf>3</inf>C<inf>2</inf> MXene (MX) (NiMoO<inf>4</inf>@MX) is prepared and applied as electrode for electrochemical oxidation reactions of urea and urine samples. Further, the NiMoO<inf>4</inf>@MX<inf>1</inf> is exploited as self-supporting anode in direct urea fuel cell (DUFC) attaining the maximum power density of 35.4 mW cm−2. Additionally, real samples of human and cow urines are used as the fuel for DUFC and acheving power densities of 29.8, and 27.9 mW cm−2, respectively. At the end of fuel cell operation, 94 and 92 % of urea in human and cow urine, respectively, are removed from DUFC. The underlying reaction mechanism behind the UOR was analyzed with density functional theory (DFT) computation, disclosing the existing adsorption energies and electronic interactions at the NiMoO<inf>4</inf>@MX<inf>1</inf> interfaces. To strengthen this study, a possible intergration of artificial intelligence (AI)-driven smart computing stratigies with DFT descriptors was discussed, opening a new path toward AI assisted sustainable energy generation. © 2025 Elsevier B.V., All rights reserved.