A Molecular Complex Model for the Chemisorption of Hydrogen on a Nickel Surface #262941

We present here some preliminary results of the appli cation of atomic pseudopotentials to the construction of a simple model of the chemisorption of hydrogen molecules on a transition metal surface. The experimental facts which must be understood are the following: (1) Nickel chemisorbs hydrogen molecules dissociatively down to liquid nitrogen temperature The reaction is considered to take place with little or no activation energy. (2) Copper which is similar to nickel except that it contains a filled 3d band does not dissociatively chemisorb hydrogen molecules, although copper strongly absorbs hydrogen atoms The ability of nickel to dissociatively chemisorb hydrogen is generally ascribed to the unfilled d band of the nickel. The aim of this investigation is to understand the role of the electronic structure of a transitions metal, particularly the d electrons, in determining its catalytic activity.