Journal
CHEMELECTROCHEM
Volume 7, Issue 6, Pages 1448-1455Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/celc.202000120
Keywords
electrocatalysis; chlorine evolution reaction; oxygen evolution reaction; descriptors; overpotential-dependent volcano plots
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The selectivity problem of the competing chlorine evolution (CER) and oxygen evolution (OER) reactions at the anode in chlor-alkali electrolysis is a major challenge in the chemical industry. The development of electrode materials with enhanced stability and CER selectivity could result in a significant reduction of the overall process costs. In order to gain an atomic-scale understanding of the CER versus OER selectivity, commonly, density functional theory (DFT) calculations are employed that are analyzed by the construction of a volcano plot to comprehend trends. Herein, the binding energy of oxygen, Delta E-O, has been established as a descriptor in such analyses. In the present article, it is demonstrated that Delta E-O is not suitable to assess activity trends in the OER over transition-metal oxides, such as RuO2(110) and IrO2(110). Quite in contrast, the free-formation energy of oxygen with respect to hydroxide, Delta G(O-OH), reproduces activity trends of RuO2(110) and IrO2(110) in the CER and OER correctly. Consequently, re-investigation of the CER versus OER selectivity issue, using Delta G(O-OH) as a descriptor, is strongly suggested.
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