Theoretical and experimental study on the dehydrogenation of propane by oxygen vacancy caused by γ-Al2O3 with the assistance of S

As a nontoxic and cheap catalyst, the Al 2 O 3 catalyst can be used to catalyze the propane dehydrogenation (PDH) process. However, due to its poor activity, it has been used as a catalyst carrier rather than catalysis. In this work, the experimental results indicate that γ- Al 2 O 3 -(110)-S catalysts can improve the yield of propane dehydrogenation more effectively than γ-Al 2 O 3 -(110) catalyst. We investigate the potential barrier of propane dehydrogenation reaction catalyzed by Al 2 O 3 -(110) under different conditions and found that the substitution of the S atom for partial O atom can modify the acid-base properties of the surface active site of γ-Al 2 O 3 -(110), thus reducing the reaction energy barrier. In particular, the yield of the reaction can be further improved by the active sites of oxygen vacancies generated by removing partial S atoms in γ-Al 2 O 3 -(110)-S, which is consistent with our theoretical calculation results. At the same time, theoretical calculation shows that Cu clusters can effectively remove the S atoms on the surface of γ-Al 2 O 3 -(110)-S and form oxygen vacancies. This strategy provides a new path to form oxygen vacancies on γ-Al 2 O 3 -(110), which opens up a new way for the study of propane dehydrogenation.