•Nano zero valent iron stacked activated carbon has been synthesized and applied for dye wastewater.•New solid-liquid phase equilibrium model has been validated.•Langmuir biosorption capacity was measured as 187.3 mg/g.•Khan and pseudo-first order models satisfy the studied system.•Studied system was found to be feasible and exothermic nature. The present work explains the biosorption of malachite green dye from aquatic systems by nano zero valent iron stacked activated carbon (NZVI-AC), which was prepared by dual surface modification strategy. NZVI-AC was characterized by using FTIR, SEM-EDX, XRD and TGA. NZVI-AC exhibited efficient performance in dye biosorption properties. Experimental variables such as time, pH, dye concentration, temperature and biosorbent dosage influenced Langmuir adsorption capacity of 187.3 mg/g. The present biosorption system was best described by pseudo-first order kinetics. The dye was completely knocked out of the solution within 60 min at equilibrium. The thermodynamic behaviour of NZVI-AC was exothermic, feasible and spontaneous. Experimental data was engaged to validate new solid-liquid phase equilibrium model, showing the average absolute relative deviation 7.72%. Hence the procedure was non-toxic, potential to retain biosorbent from the solution, applicable for multiple cycles. In context, NZVI-AC can be recommended for the treatment of dyes from industrial effluent.