An Orbital Weak Interaction Theory of Catalytic Activity in Hydrogen Evolution Reaction

In the research for a quantitative correlation between catalytic activity and property of various catalysts, the electronic configuration, at each catalytic atom, is considered as an important factor. Comparing the reported experimental results of pure metal catalysts for hydrogen evolution reaction (HER), we find that the medium electronegativity and at least two accessible half-filled orbitals on catalytic atom are most positive for catalytic hydrogen evolution. It is, therefore, concluded that the half-filled orbitals interaction between atomic hydrogen and the catalytic active atom plays a decisive role in catalytic activity for HER. The theoretical significance of this discrimination of the orbitals interaction in relation to the catalytic activity is discussed.