Surface states and activity of nanocatalyst: zero-range potentials model

Abstract

We investigate the problem of nanocatalysts' improvement. Namely, the increase of the catalytic activity due to irregular inclusion at the nanoparticle surface is under consideration. A 3D model of a half-crystal with irregular impurities at the surface is suggested. It is shown that the surface impurities lead to the appearance of surface bound states or surface bands which give rise to the electron density at the surface related to the catalytic activity. The suggested solvable model is based on the theory of self-adjoint extensions of symmetric operators.