Inhibiting the Laydown of Polymeric Carbon and Simultaneously Promoting Its Facile Burn-Off during the Industrial-Scale Production of Hydrogen with Nickel-Based Catalysts: Insights from Ab Initio Calculations
This paper presents a computational study of the mechanistic models for the laydown of carbon species on nickel surface facets and the burn-off models for their gasification mechanism in methane steam reforming based on density functional theory. Insights into catalyst design strategies for achievin...
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
MDPI AG
2022-12-01
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| Col·lecció: | Nanomaterials |
| Matèries: | |
| Accés en línia: | https://www.mdpi.com/2079-4991/13/1/40 |
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