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This paper comprises the results of an Extended Hiickel investigation of dissociative hydrogen adsorption on optimized models of the three low-index crystal faces of nickel. The frontier MO's approach proves suitable for adsorption studies of this type. Two adsorption forms for hydrogen atoms are established - on top of substrate atoms and in the holes of the substrate. Dissociative non-activated adsorption of hydrogen atoms on top of substrate atoms is found to be energetically most favourable. A correlation between the theoretical and ß 1  and ß 2  experimental adsorption forms is established. The heat of adsorption diminishes in the order of diminishing density of the crystal face Q(111) &gt; Q(100) &gt; Q(110). There exist experimental data corroborating this result

EHM Investigation of Hydrogen Adsorption on Model Nickel Substrates