DFT-metadynamics insights on the origin of the oxygen evolution kinetics at the (100)-WSe2 surface
Summary: Water oxidation or oxygen evolution reaction (OER) in electrochemical cells is considered to be a major bottleneck in the way of hydrogen production by electro-synthesis, mainly due to a sluggish kinetics that characterizes the OER steps. Layered transition metal dichalcogenides, such as WS...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-03-01
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| Series: | iScience |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2589004225003050 |
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| Summary: | Summary: Water oxidation or oxygen evolution reaction (OER) in electrochemical cells is considered to be a major bottleneck in the way of hydrogen production by electro-synthesis, mainly due to a sluggish kinetics that characterizes the OER steps. Layered transition metal dichalcogenides, such as WSe2, are emerging as promising non-precious electrocatalysts for water splitting due to their excellent activity and stability. This paper aims to shed light on the (100) WSe2-aqueous interface in catalyzing the slow kinetics of the OER in the context of water splitting electro-catalysis. We employ state-of-the-art DFT-metadynamics to explore reaction mechanisms, activation free energies, and catalytic sites. This study reveals an energetically preferred water-assisted OER mechanism, where proton transfer is facilitated by the surrounding aqueous environment. Our findings not only provide insights into the OER process but also offer a design strategy for optimizing WSe2-based catalysts and a modeling protocol for future DFT-based OER investigations. |
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| ISSN: | 2589-0042 |