Title: Computational study of zeolites as catalysts for the chemical conversion of lignin-derived compounds

Funder
Engineering and Physical Sciences Research Council

Principal Investigator

Project Details
Start date: 07/04/2014
End date: 30/03/2018
Abstract



The project
is aimed at studying the availability of zeolites to act as catalysts in the
chemical conversion of lignin-derived compounds.  Lignin is one of the main components of the
biomass together with cellulose and hemicellulose.  However, its optimum use as fuel and/or
source of more valuable chemicals is limited by its high degree of
polymerization and oxygen content. 
Hence, effective catalytic methods are necessary to firstly depolymerize
the lignin, and then process the resultant set of chemical building blocks.



The project
focuses mainly on the aftermath of the depolymerisation, which means, the
processing of the lignin-derived compounds using zeolites as catalysts.  Zeolites gather several features that make
this kind of material a good candidate: (i)
environmentally friendly, (ii) possess
a crystalline structure thermally stable, (iii)
impose molecular size selectivity with their micropore system, (iv) additional electronic and acidic
characteristics are introduced through chemical modifications, to just mention
few examples.  We consider that the computational
chemistry tools applied on our theoretical models and powered by High
Performance Computing Clusters, may help to understand the existing
experimental data, and design new zeolite-based catalysts.


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Last updated on 2019-12-11 at 11:11