DFT study of methane to acetic acid conversion by Pd(II) in sulfuric acid

Shaji Chempath, Mark Zerella, Arup Chakraborty, Alexis T. Bell

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

Any efficient process for converting of methane to acetic acid or methanol will lead to better utilization of natural gas recourses. Density functional theory and novel reaction path techniques were used to map out the reactions involved in the Pd(II)/sulfuric system which converts methane directly to acetic acid. Pd(II) existed in the form of four coordinated species in sulfuric acid solution. CH4 was activated to form Pd(II)-CH3 species. Trace CO that was present in the reaction mixture inserted into the Pd(II)-CH3 bond and formed a Pd(II)-CO-CH3 species. Direct formation of CH3COOH from here would lead to the formation of Pd(0). Sulfuric acid can oxidize Pd(II)-CO-CH3 species to Pd(IV)-CO-CH3, and this Pd(IV) species could desorb CH3COOH while regenerating the Pd(II) species. Pd deactivation occurred because Pd(II) gets reduced to Pd(0) by the action of CO. This is an abstract of a paper presented at the AIChE Annual Meeting and Fall Showcase (Cincinnati, OH 10/30/2005-11/4/2005).

Original languageEnglish
Title of host publication05AIChE
Subtitle of host publication2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings
PublisherAmerican Institute of Chemical Engineers
ISBN (Print)0816909962, 9780816909964
StatePublished - 2005
Event05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States
Duration: 30 Oct 20054 Nov 2005

Publication series

NameAIChE Annual Meeting Conference Proceedings
Volume2005

Conference

Conference05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
Country/TerritoryUnited States
CityCincinnati, OH
Period30/10/054/11/05

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