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O: Fachverband Oberflächenphysik

O 29: Oxides and insulators: Adsorption and reaction of small molecules – Poster

O 29.2: Poster

Montag, 9. März 2026, 18:00–20:00, P2

First Principles investigation of the electronic properties and OER activity of (sub)stoichiometric WO_3−x (x=0.0, 0.1) — •Jeel Swami and Rossitza Pentcheva — Department of Physics, University of Duisburg-Essen

Tungsten trioxide (WO₃) exhibits a rich sequence of temperature and defect-driven structural phase transitions. Using density functional theory (DFT) calculations with the SCAN0 (with and without a Hubbard U term) and HSE06 functionals, we explore the influence of oxygen defects on the electronic properties of WO_3−x. For substoichiometric Magnéli phase WO_2.9 our results show partial localization of charge at the interface exhibiting weak magnetisation and n-type conductivity. We further investigate the application of WO₃ as anode material for the oxygen evolution reaction. At the (001) facet we consider various surface terminations. Gibbs free energy plot reveal that *OOH formation is the potential determining step for WO₃(001) facet.

We acknowledge computation time at the MagnitUDE and AmplitUDE HPC systems at the University of Duisburg-Essen.

Keywords: Density functional theory; Tungsten oxide; OER; Magnéli phase