Dresden 2020 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 30: Poster Session II

MM 30.33: Poster

Tuesday, March 17, 2020, 18:15–20:00, P4

Density functional study of metal and metal-oxide (Cu, Ni, Co, Fe, Mn) nucleation and growth on the anatase TiO₂(101) surface — •Leila Kalantari, Fabien Tran, and Peter Blaha — Institute of Materials Chemistry, Vienna University of Technology,Getreidemarkt 9/165-TC, A-1060 Vienna, Austria

Experimental studies have shown the possible production of hydrogen through photocatalytic water splitting using metal oxide (MO_x) nanoparticles attached on anatase TiO₂ surface. In this work, we performed density functional theory calculations to provide a detailed description of geometry, electronic properties and catalytic sites. The adsorption of M_xO_y(M=Cu, Ni, Co, Fe and Mn) and (x = 5, y = 0-5) clusters on the TiO₂(101) surface has been studied using the PBEsol exchange correlation functional with a Hubbard correction (U). Various geometries of metals and metal-oxide have been investigated. It is found that, unsaturated 2-fold-coordinated oxygen sites may serve as nucleation centers for the growth of metal cluster and the adsorption of Ni atoms on the anatase surface is stronger than of other atoms. Energetically, the NiO cluster prefers the bridge site formed by 2-fold-coordinated oxygen atoms with an adsorption energy of 3.55 eV. We found that the Ni_nO_n adsorption energy remains about constant with cluster size n which makes the formation of bigger clusters plausible as confirmed by TEM images. Ni has a more stable configuration with less oxygen, while for other metals the adsorption energy remains almost constant or is reduced with less oxygen specially in Mn, which is in agreement with the experimental results.