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Catalytic Effect of Hydrogen Bond on Oxhydryl Dehydrogenation in Methanol Steam Reforming on Ni(111)
Dehydrogenation of H(3)COH and H(2)O are key steps of methanol steam reforming on transition metal surfaces. Oxhydryl dehydrogenation reactions of H(x)COH (x = 0–3) and OH on Ni (111) were investigated by DFT calculations with the OptB88-vdW functional. The transition states were searched by the cli...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7181061/ https://www.ncbi.nlm.nih.gov/pubmed/32230888 http://dx.doi.org/10.3390/molecules25071531 |