Cookies

We use cookies to ensure that we give you the best experience on our website. By continuing to browse this repository, you give consent for essential cookies to be used. You can read more about our Privacy and Cookie Policy.


Durham Research Online
You are in:

Role of clay minerals in oil-forming reactions.

Geatches, D. L. and Clark, S. J. and Greenwell, H. C. (2010) 'Role of clay minerals in oil-forming reactions.', Journal of physical chemistry A., 114 (10). pp. 3569-3575.

Abstract

Mineral-catalyzed decarboxylation reactions are important in both crude oil formation and, increasingly, biofuel production. In this study we examined decarboxylation reactions of a model fatty acid, propionic acid, C2H5COOH, to an alkane, C2H6, in a model of pyrophillite with an isomorphic substitution of aluminum in the tetrahedral layer. We model a postulated reaction mechanism (Almon, W. R.; Johns, W. D. 7th International Meeting on Organic Geochemistry 1975, Vol. 7) to ascertain the role of Al substitution and a counterion in decarboxylation reactions. We employ a periodic cell, planewave, ab initio DFT computation to examine the total energies and the frontier orbitals of different model sets, including the effects of charge on the reaction, the effect of Al substitution, and the role of Na counterions. The results show that an uncharged system with a sodium counterion is most feasible for catalyzing the decarboxylation reaction in an Al-substituted pyrophillite and, also, that analysis of the orbitals is a better indicator of a reaction than charge alone.

Item Type:Article
Full text:Full text not available from this repository.
Publisher Web site:http://dx.doi.org/10.1021/jp9096869
Record Created:16 Jun 2011 14:35
Last Modified:21 Jun 2011 12:52

Social bookmarking: del.icio.usConnoteaBibSonomyCiteULikeFacebookTwitterExport: EndNote, Zotero | BibTex
Usage statisticsLook up in GoogleScholar | Find in a UK Library