| Autor: |
Bogu Liu, Bao Zhang, Haixiang Huang, Xiaohong Chen, Yujie Lv, Zhongyu Li, Jianguang Yuan, Ying Wu |
| Jazyk: |
angličtina |
| Rok vydání: |
2023 |
| Předmět: |
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| Zdroj: |
Journal of Magnesium and Alloys, Vol 11, Iss 5, Pp 1815-1824 (2023) |
| Druh dokumentu: |
article |
| ISSN: |
2213-9567 |
| DOI: |
10.1016/j.jma.2021.08.019 |
| Popis: |
Ni and carbon materials exhibit remarkable catalysis for the hydriding reaction of Mg. But the underlying mechanism of Ni/C hybrid catalysis is still unclear. In this work, density functional theory (DFT) calculation is applied to investigate the effect of Ni/C co-incorporation on the hydriding reaction of Mg crystal. The morphology and crystal structure of the Ni/C co-incorporated Mg sample show that the co-incorporated structure is credible. The transition state searching calculation suggests that both the incorporations of Ni and C are beneficial for the H2 dissociation. But Ni atom has a dramatic improvement for H2 dissociation and makes the H diffusion become limiting step of the hyriding reaction. The Ni dz2 orbit and H s orbit accept the electrons and combine together compactly, while the Ni dxy orbit is half-occupied. The catalytic effect of Ni on H2 dissociation can be ascribed to the bridging effect of Ni dxy orbit. The incorporation of C can weaken the over-strong interaction between Ni and H which hindered the H diffusion on Mg(0001). The Ni/C co-incorporated Mg(0001) shows the best performance during hyriding reaction compared with the clean and single incorporated Mg(0001). |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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