Journal Article

FZJ-2021-00449

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png OER Performances of Cationic Substituted (100)-Oriented IrO 2 Thin Films: A Joint Experimental and Theoretical Study

Buvat, G. ; Eslamibidgoli, M. J.FZJ* ; Garbarino, S. ; Eikerling, M.FZJ* ; Guay, D. (Corresponding author)

2020
ACS Publications Washington, DC

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Please use a persistent id in citations: http://hdl.handle.net/2128/27120  doi:10.1021/acsaem.0c00069

Abstract: Cationic substitution was investigated as a strategy to increase the electrocatalytic activity of IrO2-based films for the oxygen evolution reaction (OER). For this purpose, an approach that combines detailed experimental characterization with quantum mechanical calculations based on density functional theory was employed. A series of (100)-oriented Ir1–xMxO2 thin films, with M = Ni, Cr, Mo, W, Sn, Pt, Rh, Ru, V, and Mn, was prepared with a one-step synthesis approach based on pulsed laser deposition, and the electrocatalytic activity of these films for the OER was measured. Matching material compositions and structures were generated in silico for DFT-based calculations of their electronic structure and OER pathway. A comparison of the experimental and theoretical results revealed the viable activity descriptor, paving the way for a systematic search to find the most active Ir-based OER catalyst.

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Contributing Institute(s):

1. IEK-13 (IEK-13)

Research Program(s):

1. 113 - Methods and Concepts for Material Development (POF3-113) (POF3-113)

Appears in the scientific report 2021

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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