SKM 2023 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 21: Materials for Storage and Conversion of Energy: Energy Conversion

MM 21.3: Vortrag

Dienstag, 28. März 2023, 14:45–15:00, SCH A 215

Non-Local DFT calculations towards the discovery of stable water-splitting catalysts — •Akhil S. Nair, Lucas Foppa, Evgeny Moerman, and Matthias Scheffler — The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Germany

Efficient prediction of the thermodynamic and aqueous stability of materials is essential for leveraging the catalyst discovery for the water splitting reaction. In particular, the oxygen evolution half-reaction is usually carried out using oxide catalysts under harsh potential and pH conditions.[1] This necessitates the application of DFT methods which can predict the oxide stability under experimentally relevant conditions without any ad hoc corrections.[2] In this regard, herein, we employ a non-local DFT method using the hybrid HSE functional for calculating the stability of oxide catalysts. Crucially, we scrutinize the effect of the HSE mixing parameter on the formation energies and aqueous stability of oxides and compare to higher-level calculations using coupled-cluster theory for reference systems. Through this approach, we attempt to standardize the application of HSE method for accurate oxide stability prediction which could augment the large-scale catalyst discovery.

[1] Z.Wang, et al., npj Comput. Mater. 6, 160 (2020).

[2] L.-F. Huang, J. M. Rondinelli, npj Mater. Degrad. 3, 26 (2019).