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DFT Investigation of Ammonia Formation via a Langmuir–Hinshelwood Mechanism on Mo-Terminated δ-MoN(0001)
[Image: see text] In this work, we employed density functional theory to elucidate the energetics associated with elementary steps along a Langmuir–Hinshelwood mechanism for the Haber–Bosch synthesis of ammonia from N(2) and H(2) on a hexagonal, Mo-terminated molybdenum nitride surface. Using nudged...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8830058/ https://www.ncbi.nlm.nih.gov/pubmed/35155920 http://dx.doi.org/10.1021/acsomega.1c05967 |