Revealing Structural and Spin-state Dependent Reactivity of Single Atom Catalysts (SACs) with Systematically Improvable Computational Tools
Efficient catalysts are essential for advancing energy conversion and storage technologies, particularly for challenging reactions such as methane-to-methanol conversion and the oxygen reduction reaction (ORR) important for fuel cells. Single-atom catalysts (SACs), particularly doped graphitic catal...
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Massachusetts Institute of Technology
2024
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| Online Access: | https://hdl.handle.net/1721.1/157086 https://orcid.org/0000-0002-9435-2589 |