Recent Results

Research Progress of Confined Catalysis in Carbon Nanotubes

Dr. Jianping Xiao, Profs. Xiulian Pan and Xinhe Bao from the State Key Laboratory of Catalysis at Dalian Institute of Chemical Physics recently made progress in theoretical studies on Confined Catalysis in Carbon Nanotubes. The work was just published by the Journal of American Chemical Society ( J. Am. Chem. Soc. 2015, 137, 477 − 482) as a Spotlight article ( J. Am. Chem. Soc. 2015, 137, 1−1) .

The researchers at DICP now undertake further theoretical studies combining density functional theory with the experiment results that have been reported for several CNT-encapsulated transition metal catalysts, including Fe, FeCO, RhMn and Ru, in order to understand the underlying mechanisms of the confinement effects on catalysis. A new concept of confinement energy is proposed, which enables prediction of confinement effects on catalytic activities in different reactions. They find that the nanospace and π electrons – highly mobile electrons present in the curved graphene sheets that make up nanotubes-create a microenvironment, reducing the dissociative binding energy of several probe molecules such as CO, N2 and O2,  with respect to those outside of the nanotube. For encapsulated iron, the weakened binding results in an increased catalytic activity in CO hydrogenation, while for ruthenium the confinement results in the opposite effect in CO hydrogenation, NH3 synthesis and decomposition. These findings can be utilized to design efficient nanocatalysts and modulate their activities for important chemical processes.

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