Nickel-Based Single-Atom Alloys for Methane Dehydrogenation and the Effect of Subsurface Carbon: First-Principles Investigations
Using ab initio calculations, the reaction path for methane dehydrogenation over a series of Ni-based single-atom alloys (Cu, Fe, Pt, Pd, Zn, Al) and the effect that subsurface carbon at the Ni(111) surface has on the reaction barriers are investigated. Due to the well-known problem of coking for Ni...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-02-01
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| Series: | Catalysts |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4344/14/2/145 |