In this research, the ZnFe2O4/ZrO2/NaX zeolite was synthesized via firstly fabricating the NaX zeolite by the hydrothermal method, followed with supporting the ZnFe2O4/ZrO2 nanoparticles through the ultrasound-assisted hydrothermal route. The as-prepared ZnFe2O4/ZrO2/NaX nanocomposite was well analyzed applying the FESEM, TEM, AFM, EDX, XRD, FTIR, BET, VSM, and XPS. Then, the ZnFe2O4/ZrO2/NaX was applied for the removal of the dimethyl 4-nitrophenyl phosphate (DMNP) as a toxic chemical nerve agent simulant from water solution and monitored using the 31PNMR and UV–Vis analyses. The impacts of some factors, including reaction time, initial concentration of the DMNP and catalyst amount on the removal efficiency of this agent simulant, were evaluated, as well. The 31PNMR and UV–Vis outcomes illustrated that the DMNP molecule was entirely removed in the presence of the ZnFe2O4/ZrO2/NaX catalyst under the optimized experimental conditions. The analytical parameters, involving reaction time of 11 min, catalyst amount of 4 mg and initial DMNP concentration of 25 mg/mL, were considered for the removal process. The process kinetic was appraised applying the first-order model. The values of the reaction apparent rate constant (kapp) and half-life (t1/2) of the ZnFe2O4/ZrO2/NaX-DMNP system were reached to be 0.1639 min−1 and 4.22 min, respectively. The adsorption isotherm models of the Langmuir, Freundlich and Halsey were also studied. The adsorption isotherm outcome is fitted via the Langmuir model. Additionally, the investigation of the thermodynamic factors like Δ G0, Δ H0 and Δ S0, revealed that the DMNP adsorption reaction was spontaneous and displays a physicochemical adsorption features and exothermic nature of the adsorption. Please confirm the corresponding author of the article and the first/last name of the authors are correctly identified.The corresponding author of the article and the first/last name of the authors are correctly identified. Magnetic recyclable ZnFe2O4/ZrO2/NaX nanocomposite was successfully elaborated and utilized as a novel catalyst for the effective removal of the dimethyl 4-nitrophenyl phosphate (DMNP) from water solution. [ABSTRACT FROM AUTHOR]