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Density Functional Theory Study on $NiN_{x}$ (x = 1, 2, 3, 4) Catalytic Hydrogenation of Acetylene
| Content Provider | MDPI |
|---|---|
| Author | Hou, Cuili Kang, Lihua Zhu, Mingyuan |
| Copyright Year | 2022 |
| Description | 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 pseudopotential basis set of LANL2DZ was applied to metallic Ni atoms. The reaction energy barriers of $NiN_{x}$ catalysts are different from the co-adsorption structure during the catalytic hydrogenation of $graphene-NiN_{x}$ (x = 1, 2, 3, 4). The calculated results showed that the energy barrier and selectivity of $graphene-NiN_{4}$ for ethylene production were 25.24 kcal/mol and 26.35 kcal/mol, respectively. The low energy barrier and high activity characteristics showed excellent catalytic performance of the catalyst. Therefore, $graphene-NiN_{4}$ provides an idea for the direction of catalytic hydrogenation. |
| Starting Page | 5437 |
| e-ISSN | 14203049 |
| DOI | 10.3390/molecules27175437 |
| Journal | Molecules |
| Issue Number | 17 |
| Volume Number | 27 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2022-08-25 |
| Access Restriction | Open |
| Subject Keyword | Molecules Acetylene Hydrogenation Density Functional Theory Graphene Catalyst Dft-d3 |
| Content Type | Text |
| Resource Type | Article |
