Density Functional Theory Study on NiN<sub>x</sub> (x = 1, 2, 3, 4) Catalytic Hydrogenation of Acetylene

Density Functional Theory Study on NiN<sub>x</sub> (x = 1, 2, 3, 4) Catalytic Hydrogenation of Acetylene

In this study, using the application of density functional theory, the mechanism of graphene-NiN<sub>x</sub> (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 correctio...

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Bibliographic Details
Main Authors: Cuili Hou, Lihua Kang, Mingyuan Zhu
Format: Article
Language:English
Published: MDPI AG 2022-08-01
Series:Molecules
Subjects:
acetylene hydrogenation
density functional theory
graphene catalyst
DFT-D3
Online Access:https://www.mdpi.com/1420-3049/27/17/5437

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