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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...

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Detalhes bibliográficos
Publicado no:Chem Sci
Main Authors: Zha, Shenjun, Sun, Guodong, Wu, Tengfang, Zhao, Jiubing, Zhao, Zhi-Jian, Gong, Jinlong
Formato: Artigo
Idioma:Inglês
Publicado em: Royal Society of Chemistry 2018
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5939615/
https://ncbi.nlm.nih.gov/pubmed/29780524
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c8sc00802g
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