Computational Surface Models for Oxygen Evolution Reaction
Oxygen evolution reaction (OER) — H2O -> O2 + 4 H+ + 4 e− — remains a major bottleneck in electrocatalytic hydrogen production using electrochemical water splitting. One of the key challenges refers to finding a stable, efficient, and economically viable OER catalyst. In this lecture, I will discuss atomic models for the OER, highlighting important factors that are often overlooked in computational modeling. This includes surface reconstruction or surface oxidation under anodic polarization [1,2], the mechanistic diversity of OER pathways [3,4], and the quantification of the contribution of different mechanisms and elementary steps to the current density by the degree of span control (DSC) framework [1,4,5].
Literature:
1. Sokolov, M.; Exner, K.S. Unraveling the role of Fe and Ni in oxygen evolution reaction on pentlandite using three generations of computational surface models. npj Comput. Mater. 2026,12, 61.
2. Razzaq, S.; Faridi, S.; Kenmoe, S.; Usama, M.; Singh, D.; Meng, L.; Vines, F.; Illas, F.; Exner, K.S. MXenes Spontaneously Form Active and Selective Single-Atom Centers under Anodic Polarization Conditions. J. Am. Chem. Soc. 2025,147, 161-168.
3. Usama, M.; Razzaq, S.; Hättig, C.; Steinmann, S.; Exner, K.S. Oxygen evolution reaction on IrO2(110) is governed by Walden-type mechanisms. Nat.Commun. 2025, 16, 6137.
4. Dhaka, K.; Exner, K.S. Degree of Span Control to Determine the Impact of Different Mechanisms and Limiting Steps: Oxygen Evolution Reaction over Co3O4(001) as a Case Study. J. Catal. 2025, 443, 115970.
5. Dhaka, K.; Kenmoe, S.; Füngerlings, A.; Pentcheva, R.; Tschulik, K.; Exner, K.S. Trends in Oxygen Evolution Reaction Activity and Limiting Steps for Different Active Sites on Co3O4(001). ChemCatChem 2025, 17, e00992.