The natural Fly ash modified with calcium oxide has been employed to eliminate the crystal violet dyestuff from the simulated solution. Herein, the effect of different physicochemical factors like primary dye concentration, sorption contact time, the quantity of the adsorbent, temperature, along with initial simulated solution pH, evaluated for illustrating the mechanism of adsorption. Furthermore, the equilibrium study was conducted, and equilibrium models like Langmuir, Freundlich, and Dubinin-Raduskevich (DR) were fitted to obtain analytical results to endow with more insight into the process. The results acknowledged that the Langmuir model is well apt and suggests that the adsorption mechanism happens in a monolayer on the fly ash surface. Pseudo-first order, Pseudo-second order, and the intraparticle diffusion model evaluated, and the interpretation suggests the sorption method is obeying the Pseudo-second order and intraparticle diffusion model. The ascertained negative values of Gibbs free energy affirmed the unconstrained process for all symbiotic associations, and the obtained data 78.70 kJ mol− 1 enthalpy values manifested that exothermic mechanism was governing the reaction. The above assessment confirms the application of Calcium oxide pre-treated fly ash as a cheap adsorbent to eliminate the crystal violet dyestuff from the simulated solution.