This paper deals with computer simulation of the P-C isotherms of some ZrFe2 type (Zr(Fe1-xCrx,)(2), Zr1-xTixFe1.4Cr0.6, Zr(1_2x)Mm(x)Ti(x)Fe(1.4)Cr(0.6) : x greater than or equal to 0 less than or equal to 0.4) of hydrogen storage materials. A feasible mathematical model has been developed to simulate the P-C isotherms. The randomized variables in the model applied for simulating the P-C isotherms of the above-mentioned ZrFe2 type hydrogen storage materials correspond to change in enthalpy (DeltaH) and entropy (DeltaS) of hydride formation. Several ZrFe2 type materials as in above have been synthesized and their P-C isotherms, enthalpy and entropy change has been evaluated experimentally in order to have input data for simulation. A special software was developed to simulate the P-C isotherms using the said model. A close match between the experimentally observed and simulated P-C isotherms for the above said ZrFe2 type alloys has been obtained. (C) 2002 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.