COMP Emilio Esposito, Scott Wildman  Wednesday, March 28, 2012 

468 - Identification of catalytic molybdenum nanostructures on ZSM-5 for natural gas processing based on DFT calculations and operando molecular spectroscopy

Jie Gao1, Jih-Mirn Jehng2, George B. Fitzgerald3, Israel E. Wachs2, Simon G. Podkolzin1, (1) Department of Chemical Engineering and Materials Science, Stevens Institute of Technology, Hoboken, New Jersey 07030, United States, (2) Operando Molecular Spectroscopy & Catalysis Laboratory, Lehigh University, Bethlehem, Pennsylvania 18015, United States, (3) 10188 Telesis Court, Accelrys, San Diego, California 92121, United States

Methane conversion into valuable aromatic products represents a highly desirable route for conversion of natural gas into liquid fuels and chemical feedstocks. An integrated computational-experimental study was performed for identifying catalytic molybdenum nanostructures supported on ZSM-5 that convert methane into liquid aromatic hydrocarbons. Information from operando Raman and UV-vis spectroscopy and from simultaneous online mass spectrometer analyses was successfully consolidated with DFT calculations.[p]

Wednesday, March 28, 2012 09:30 AM
Applications of Computational Methods to Environmentally Sustainable Solutions (08:30 AM - 12:00 PM)
Location: San Diego Convention Center
Room: Room 28C


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