A first principles analysis of the activation of propane over substituted heterpolyacids

Vamsi M. Vadhri, Michael John Janik, Matthew Neurock

Research output: Chapter in Book/Report/Conference proceedingConference contribution


The activation of propane over the Keggin structure of phosphomolybdic acid was studied using ab initio density functional theoretical calculations. The effects of vanadium and niobium substitution into the phosphomolybdic Keggin structure on the selective oxidation of propane were examined. Propane activation proceeded with the homolytic cleavage of the C-H bond forming radicals. The substitution of vanadium for molybdenum in the Keggin structure acted to reduce the barrier of alkane activation and thus led to a more exothermic reaction energy. Incorporating vanadium into the Keggin unit increased the oxidizing power of the HPA molecule as it stabilizes the Lowest Unoccupied Molecular Orbital (LUMO). Alkane activation resulted in a two electron reduction of the Keggin unit; therefore the stabilization of the LUMO led to more favorable reaction. This is an abstract of a paper presented at the AIChE Annual Meeting (San Francisco, CA 11/12-17/2006).

Original languageEnglish (US)
Title of host publication2006 AIChE Annual Meeting
StatePublished - Dec 1 2006
Event2006 AIChE Annual Meeting - San Francisco, CA, United States
Duration: Nov 12 2006Nov 17 2006

Publication series

NameAIChE Annual Meeting, Conference Proceedings


Other2006 AIChE Annual Meeting
Country/TerritoryUnited States
CitySan Francisco, CA

All Science Journal Classification (ASJC) codes

  • Biotechnology
  • General Chemical Engineering
  • Bioengineering
  • Safety, Risk, Reliability and Quality


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