Silica-Confined Two-Atom Single-Cluster Catalyst for Direct Nonoxidative Conversion of Methane: A DFT Study

Author(s):  
Han-Xuan Liu ◽  
Tao Ban ◽  
Xi-Yang Yu ◽  
Zheng-Qing Huang ◽  
Chun-Ran Chang
2001 ◽  
Vol 08 (06) ◽  
pp. 627-632 ◽  
Author(s):  
H. Y. CHEN ◽  
S. TANG ◽  
Z. Y. ZHONG ◽  
J. LIN ◽  
K. L. TAN

In this investigation, several Mo/ZSM-5 catalysts with various Mo loadings and various reaction times were prepared, and methane conversion to aromatics without the presence of oxygen was studied by microreactor evaluation, FTIR and XPS. It was found, for the first time, that oxygen treatment before the reaction could shorten the induction period of this reaction. In situ FTIR study indicated the formation of [Formula: see text] species ( 888 cm -1) and O–Al ( 670 cm -1) on the surface of the catalyst as a result of the oxygen treatment. The two IR bands shifted to 854 and 659 cm -1 respectively when 18 O 2 was used. These oxygen species may take part in the initial reaction and shorten the induction time. The XPS study revealed the coexistence of Mo 2 C and MoO 3 species on working catalyst surfaces, and a proper Mo 2 C/MoO 3 ratio (~0.38) was identified for the best aromatization Mo/ZSM-5 catalyst. The active sites for methane conversion to aromatics should include Mo oxide as well as Mo carbide.


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