Ab initio screening of cation-exchanged zeolites for biofuel purification-Reference-Cited by-同舟云学术

Ab initio screening of cation-exchanged zeolites for biofuel purification

Published:2019 Issue:4 Volume:4 Page:882-892
ISSN:2058-9689
Container-title:Molecular Systems Design & Engineering
language:en
Short-container-title:Mol. Syst. Des. Eng.

Author:

Jabraoui Hicham¹²³⁴^ORCID,Khalil Ibrahim⁵⁶⁷⁸⁹,Lebègue Sébastien¹²³⁴,Badawi Michael¹²³⁴^ORCID

Affiliation:

1. Laboratoire Physique et Chimie Théoriques (LPCT) UMR 7019 CNRS

2. Université de Lorraine

3. F-54000 Nancy

4. France

5. Laboratoire Catalyse et Spectrochimie

6. ENSICAEN

7. Université de Caen Normandie

8. CNRS

9. 14050 Caen

Abstract

Using periodic density functional theory calculations combined with four dispersion-correction schemes, we have investigated the adsorption of phenol, toluene and water for various cation-exchanged faujasite zeolites.

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,Industrial and Manufacturing Engineering,Process Chemistry and Technology,Energy Engineering and Power Technology,Biomedical Engineering,Chemical Engineering (miscellaneous),Chemistry (miscellaneous)

Link

http://pubs.rsc.org/en/content/articlepdf/2019/ME/C9ME00015A

Reference83 articles.

1. Analytical techniques tailored for biomass transformation to biofuels

2. Catalytic routes for the conversion of biomass into liquid hydrocarbon transportation fuels

3. Effect of H2S and CO on the transformation of 2-ethylphenol as a model compound of bio-crude over sulfided Mo-based catalysts: propositions of promoted active sites for deoxygenation pathways based on an experimental study

4. Fuels from bio-oils: Bio-oil production from different residual sources, characterization and thermal conditioning

5. Production of advanced biofuels: Co-processing of upgraded pyrolysis oil in standard refinery units

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