期刊
NATURE COMMUNICATIONS
卷 13, 期 1, 页码 -出版社
NATURE PORTFOLIO
DOI: 10.1038/s41467-022-30838-y
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资金
- Basic Science Research Program through the National Research Foundation of Korea [NRF 2020R1F1A1063070]
- National Research Foundation of Korea [4199990514159] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
This article investigates the structure-property relations of nanoporous and amorphous iridium oxides and explains their superior catalytic performance in the oxygen evolution reaction.
To date, the search for active, selective, and stable electrocatalysts for the oxygen evolution reaction (OER) has not ceased and a detailed atomic-level design of the OER catalyst remains an outstanding (if not, compelling) problem. Considerable studies on different surfaces and polymorphs of iridium oxides (with varying stoichiometries and dopants) have emerged over the years, showing much higher OER activity than the conventionally reported rutile-type IrO2. Here, we have considered different metastable nanoporous and amorphous iridium oxides of different chemical stoichiometries. Using first-principles electronic structure calculations, we investigate the (electro)chemical stability, intercalation properties, and electronic structure of these iridium oxides. Using an empirical regression model between the Ir-O bond characteristics and the measured OER overpotentials, we demonstrate how activated Ir-O bonds (and the presence of more electrophilic oxygens) in these less understood polymorphs of iridium oxides can explain their superior OER performance observed in experiments. Here the authors use density-functional theory calculations to examine structure-property relations of nanoporous and amorphous iridium oxides and reconcile the superior oxygen evolution reaction catalytic performance reported in previous experiments.
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