The intrinsic errors due to functionals are always a concern on the reliability of the predicted catalytic performance by density functional theory. We show a probability-based computational screening study, which has successfully identified an optimal bimetallic alloy (Pt3In) for propane dehydrogenation reaction (PDH).
Read more in our recent publication:
Identification of Pt-based catalysts for propane dehydrogenation via a probability analysis
Chem. Sci. DOI: 10.1039/c8sc00802g
