Recently, a research paper of Prof. Xue-Qing Gong’s Group, “Unique Electronic and Structural Effects in Vanadia/Ceria-Catalyzed Reactions”, has been published on Journal of the American Chemical Society (J. Am. Chem. Soc., 2015, 137(41), 13228-13231; http://pubs.acs.org/doi/abs/10.1021/jacs.5b07939). This work was done by Xin-Ping Wu (Ph.D candidate in Gong’s group).

    Catalysts based on ceria-supported vanadium oxides (VOx/CeO2) are extremely active in selective oxidative dehydrogenation (ODH) reactions. Temperature-programmed desorption (TPD) in conjunction with scanning tunneling microscopy (STM) measurements found an ultra-high activity for ODH of methanol to formaldehyde at low vanadia loadings where surface vanadia species are primarily monomers. However, the complexity of the CeO2-supported monomeric VOx structures hinders the resolving of the origin of the activity, thereby hinders the design of new catalysts. Gong and Wu then systematically studied the atomic structures and their relative stabilities by using density functional theory (DFT) calculations, and established the structure-activity correlation. Furthermore, they also found the unique electronic and structural effects in vanadia/ceria-catalyzed reactions and proposed a new descriptor (New Empty Localized States, NELS) for evaluating the activity of surface oxygen ions. These results are crucial to understanding the mechanisms of ODH reactions on vanadia/ceria or other catalytic systems and helping design related catalyst.

    This research was financially supported by the National Natural Science Foundation of China, and the National Science Fund for Excellent Young Scholars.