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...

Descripción completa

Detalles Bibliográficos
Autores principales: Hou, Cuili, Kang, Lihua, Zhu, Mingyuan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9457964/
https://www.ncbi.nlm.nih.gov/pubmed/36080205
http://dx.doi.org/10.3390/molecules27175437

Ejemplares similares