Molecular modeling approach to elucidate gas phase hydrodeoxygenation of guaiacol over a Pd(111) catalyst within DFT framework

Journal of Molecular Modeling
Anand Mohan Verma, Nanda Kishore

Abstract

Excessive amounts of oxy-functional groups in unprocessed bio-oil vitiate its quality as fuel; therefore, it has to be channelized to upgrading processes, and catalytic hydrodeoxygenation is one of the most suitable routes for the upgrading of crude bio-oil. In this computational work, catalytic hydrodeoxygenation (HDO) of guaiacol, which is an important phenolic compound of crude bio-oil, has been carried out using density functional theory (DFT) over a Pd(111) catalyst. The Pd(111) catalyst surface does not endorse direct eliminations of functional groups of guaiacol; however, it is found to perform excellently in stepwise dehydrogenation reactions of oxy-functionals of guaiacol according to present DFT results. The catechol product, formed through dehydrogenation of the methoxy group, followed by elimination of CH2 and association of the hydrogen atom, has been identified as one of the major products. The overall reaction rate is controlled by scission of CH2 from 2-methylene-oxy-phenol with an activation energy demand of 23.06 kcal mol-1. Further, the kinetic analysis of each reaction step involved in HDO of guaiacol over the Pd(111) catalyst surface has also been carried out at atmospheric pressure and at a wide range of t...Continue Reading

References

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May 30, 2015·Chemical Communications : Chem Comm·Rui MaYongdan Li
Sep 14, 2017·Physical Chemistry Chemical Physics : PCCP·Anand Mohan Verma, Nanda Kishore

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