Proceedings of MATSUS Fall 2024 Conference (MATSUSFall24)
DOI: https://doi.org/10.29363/nanoge.matsusfall.2024.050
Publication date: 28th August 2024
Single atom catalysts (SACs) have emerged as a new class for the development of active and selective catalysts. These materials are commonly based on anchoring a noble transition metal to some kind of carrier. In the present lecture, we demonstrate that MXenes — two-dimensional materials with application in energy storage and conversion — spontaneously form SAC sites under anodic polarization conditions, using the applied electrode potential as a probe to transform the surface into an SAC-type structure. Combining ab initio molecular dynamics simulations and electronic structure calculations in the density functional theory framework, we demonstrate that only the SAC sites rather than the basal planes of MXenes are highly active and selective for the oxygen evolution or chlorine evolution reactions, respectively. Our findings may simplify synthetic routes toward the formation of active and selective SAC sites and could pave the way for the development of smart materials by incorporating fundamental principles from nature into materials discovery: while the pristine form of the material is inactive, the application of an electrode potential activates the material by the formation of active and selective single-atom sites.
KSE further acknowledges funding by the Ministry of Culture and Science of the Federal State of North Rhine-Westphalia (NRW Return Grant), the CRC/TRR247: “Heterogeneous Oxidation Catalysis in the Liquid Phase” (Project number 388390466-TRR 247), and the RESOLV Cluster of Excellence, funded by the Deutsche Forschungsgemeinschaft under Germany’s Excellence Strategy – EXC 2033 – 390677874 – RESOLV.
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