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Dehydrogenation and dehydration of formic acid over orthorhombic molybdenum carbide
The dehydrogenation and dehydration of formic acid is investigated on the β-Mo(2)C (100) catalyst surface using time independent density functional theory. The energetics of the two mechanisms are calculated, and the thermochemistry and kinetics are discussed using the transition state theory. Subse...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier Science Publishers
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9380418/ https://www.ncbi.nlm.nih.gov/pubmed/35992247 http://dx.doi.org/10.1016/j.cattod.2021.04.011 |