Identification of Pt-based catalysts for propane dehydrogenation via a probability analysis.

ABSTRACT: 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 (Pt₃In) for the propane dehydrogenation reaction (PDH). Considering DFT uncertainty, Pt₃In was found to have an activity comparable to that of pure Pt and Pt₃Sn. Meanwhile, Pt₃In shows a considerable improvement in the propylene selectivity compared with pure Pt. After a complete and progressive potential energy, free energy and microkinetic analysis, Pt₃In was discovered to show a great balance between activity and selectivity and reach a maximum propylene

SUBMITTER: Zha S 

PROVIDER: S-EPMC5939615 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature