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Density Functional Theory Study on NiN(x) (x = 1, 2, 3, 4) Catalytic Hydrogenation of Acetylene
In this study, using the application of density functional theory, the mechanism of graphene-NiN(x) (x = 1, 2, 3, 4) series non-noble metal catalysts in acetylene hydrogenation was examined under the B3LYP/6-31G** approach. With the DFT-D3 density functional dispersion correction, the effective core...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9457964/ https://www.ncbi.nlm.nih.gov/pubmed/36080205 http://dx.doi.org/10.3390/molecules27175437 |