Hafnium-based interriletallics Hf2Fe, Hf2Co and Hf2Ni are investigated as hydrogen absorbers at atmospheric pressure and their electrocatalytic activities are compared. The absorption process is carried out in typical volumetric apparatus. Their crystal structures and morphological characteristics are investigated by X-ray difractometry (XRD) and scanning electron microscopy (SEM). According to the absorption abilities, the investigated intermetallics can be ordered as follows: Hf2Fe > Hf2Co > Hf2Ni. Ab initio calculations, within the framework of the density functional theory (DIFT), as implemented in the full-potential (linearized) augmented plane-wave (FP/LAPW) method, confirms the experimental investigations. The calculations are important as a way of predicting the best cathode and storage materials. (C) 2009 Elsevier B.V. All rights reserved.