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MM: Fachverband Metall- und Materialphysik

MM 20: Poster session II

MM 20.30: Poster

Dienstag, 2. April 2019, 18:30–20:00, Poster C

Water Adsorbtion on CuO_x and NiO_x clusters Attached to the Anatase TiO₂(101) Surface by DFT Calculations — •Leila Kalantari, Jasmin S. Schubert, Alexey Cherevan, Dominik Eder, and Peter Blaha — Institue 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 oxides (CuO_x and NiO_x) attached on anatase TiO₂ nanoparticles. In this work, we performed density functional theory calculation to provide a detailed description of geometry, electronic properties, catalytic site and adsorption of water on Ni_nO_n (n=0−6) and Cu_mO_n(m=1−6, n=0−3) attached to the anatase TiO₂(101) surface. The adsorption of Ni_nO_n and Cu_mO_n clusters on the TiO₂(101) surface has been studied using PBEsol exchange correlation functional with and without Hubbard correction (U). Various geometries of Ni_nO_n and Cu_mO_n have been investigated. It is found that the adsorption of a Ni atom on anatase TiO₂(101) surface is stronger than of Cu atom. Energetically, the NiO cluster prefers the bridge site oxygen atoms with an adsorption energy of 7.09 eV. We found that the Ni_nO_n and Cu_mO_n cluster adsorption energy remains about constant with cluster size which makes the formation of bigger cluster plausible as confirmed by TEM images. Water adsorbs non-dissociatively on the anatase (101) surface with an adsorption energy of 660 meV while water molecules dissociate on Cu₂O and metallic Cu attached to the anatase TiO₂(101) surface.