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Identification of Pt-based catalysts for propane dehydrogenation via a probability analysis
The intrinsic errors due to functionals are always a concern on the reliability of the predicted catalytic performance by density functional theory. This paper describes a probability-based computational screening study, which has successfully identified an optimal bimetallic alloy (Pt(3)In) for the...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5939615/ https://www.ncbi.nlm.nih.gov/pubmed/29780524 http://dx.doi.org/10.1039/c8sc00802g |