BIO2CHEM-D
Biomass to chemicals: Catalysis design from first principles for a sustainable chemical industry
| Coordinatore | FUNDACIO PRIVADA INSTITUT CATALA D'INVESTIGACIO QUIMICA
Spiacenti, non ci sono informazioni su questo coordinatore. Contattare Fabio per maggiori infomrazioni, grazie. |
| Nazionalità Coordinatore | Spain [ES] |
| Totale costo | 1˙496˙199 € |
| EC contributo | 1˙496˙199 € |
| Programma | FP7-IDEAS-ERC
Specific programme: "Ideas" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) |
| Code Call | ERC-2010-StG_20091028 |
| Funding Scheme | ERC-SG |
| Anno di inizio | 2010 |
| Periodo (anno-mese-giorno) | 2010-10-01 - 2015-09-30 |
Partecipanti
| # | ||||
|---|---|---|---|---|
| 1 |
FUNDACIO PRIVADA INSTITUT CATALA D'INVESTIGACIO QUIMICA
Organization address
address: AVINGUDA PAISOS CATALANS 16 contact info |
ES (TARRAGONA) | hostInstitution | 1˙496˙199.60 |
| 2 |
FUNDACIO PRIVADA INSTITUT CATALA D'INVESTIGACIO QUIMICA
Organization address
address: AVINGUDA PAISOS CATALANS 16 contact info |
ES (TARRAGONA) | hostInstitution | 1˙496˙199.60 |
Mappa
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Obiettivo del progetto (Objective)
'The use of renewable feedstocks by the chemical industry is fundamental due to both the depletion of fossil resources and the increasing pressure of environmental concerns. Biomass can act as a sustainable source of organic industrial chemicals; however, the establishment of a renewable chemical industry that is economically competitive with the present oil-based one requires the development of new processes to convert biomass-derived compounds into useful industrial materials following the principles of green chemistry. To achieve these goals, developments in several fields including heterogeneous catalysis are needed. One of the ways to accelerate the discovery of new potentially active, selective and stable catalysts is the massive use of computational chemistry. Recent advances have demonstrated that Density Functional Theory coupled to ab initio thermodynamics, transition state theory and microkinetic analysis can provide a full view of the catalytic phenomena. The aim of the present project is thus to employ these well-tested computational techniques to the development of a theoretical framework that can accelerate the identification of new catalysts for the conversion of biomass derived target compounds into useful chemicals. Since compared to petroleum-based materials-biomass derived ones are multifuncionalized, the search for new catalytic materials and processes has a strong requirement in the selectivity of the chemical transformations. The main challenges in the project are related to the high functionalization of the molecules, their liquid nature and the large number of potentially competitive reaction paths. The requirements of specificity and selectivity in the chemical transformations while keeping a reasonably flexible framework constitute a major objective. The work will be divided in three main work packages, one devoted to the properties of small molecules or fragments containing a single functional group; the second addresses competition in multiple functionalized molecules; and third is dedicated to the specific transformations of two molecules that have already been identified as potential platform generators. The goal is to identify suitable candidates that could be synthetized and tested in the Institute facilities.'