DFT screening of the adhesion affinity of transition metals on TiO2 (001) surface

Abstract

The rapid development of the materials science implies a need for efficient, practical and economical screening methods to predict and tailor required material properties. Ab initio screening of calculable target material properties has emerged in the last decade with the development of computational speed, particularly in the field of electrocatalysis [1], photochemistry, and adsorption [2]. Calculation of adhesion energies of metals is a common approach in investigation of the stability of metallic overlayers on various supports. In this contribution, we present a screening of adhesion energies of several transition metals on high-symmetry sites of rutile TiO2(001) surface model, using spinrestricted DFT – GGA calculations, with ultrasoft pseudopotentials in a plane-wave basis set (Figure 1). According to the general trends obtained, adsorption energy decreases from 8th to 10th group in periode, and also decreases in group with the increase of atomic number. To confirm these prepositions and get more precise results, spin-polarized calculations should be performed instead of spin-restricted.