Production of aromatics from biomass by computer-aided selection of the zeolite catalyst

Abstract

DS-ITQ-2 has been proposed as catalyst for the Diels–Alder (DA) reaction between 2,5-dimethylfuran and ethylene to produce p-xylene based on the fact that the organic molecule employed for its synthesis mimics the DA intermediate cycloadduct.

Amorphous Silica‐Alumina as Suitable Catalyst for the Diels‐Alder Cycloaddition of 2,5‐Dimethylfuran and Ethylene to Biobased p‐Xylene

“…Density functional theory calculations demonstrated that the initial DAC step can proceed uncatalyzed, while the dehydration of the oxanorbornene intermediate is effectively catalyzed by Brønsted acids [32–35] . In addition, theoretical calculations point to higher rates when the intermediates of the DAC reaction are confined in zeolite pores [36,37] …”

“…[32][33][34][35] In addition, theoretical calculations point to higher rates when the intermediates of the DAC reaction are confined in zeolite pores. [36,37] Herein, we investigate the potential of amorphous silicaalumina (ASA) catalysts for the production of p-xylene through the DAC reaction of 2,5-DMF with ethylene. ASA are industrially relevant solid acid catalysts due to their large surface area, accessible mesopores, and relatively low cost as compared to zeolites.…”

Synthetic Routes for Designing Furanic and Non Furanic Biobased Surfactants from 5‐Hydroxymethylfurfural

“…[110,111] More recently, a combination of theoretical and experimental results was used to design and synthesize an efficient ab-initio [112] zeolite catalyst for Diels-Alder reaction. [113] According to experimental and computational studies, the limiting step of the overall process is the non-catalyzed Diels-Alder cycloaddition, where the transition state and the final cycloaddition adduct have similar stability. Then, the zeolite design was based on the concept of using organic structure-directing agents that mimic the transition state, proposing a molecule derived from ).…”

p-Xylene from 2,5-dimethylfuran and acrylic acid using zeolite in a continuous flow system

“…p-xylene ( pXL). 1,15,[20][21][22][23][24] In 2015, around 37 million metric tons of pXL were consumed mostly for the production of poly(ethylene terephthalate) (PET) and polyester fiber. [23][24][25][26] There are reported studies on the synthesis of pXL from biomass-derived DMF, which include a Diels-Alder cycloaddition of ethylene to form the intermediate 1,4 dimethyl-7-oxabicyclo[2.2.1]hept-2-ene, followed by a dehydration step to pXL using different types of zeolites as catalysts.…”

“…1,15,[20][21][22][23][24] In 2015, around 37 million metric tons of pXL were consumed mostly for the production of poly(ethylene terephthalate) (PET) and polyester fiber. [23][24][25][26] There are reported studies on the synthesis of pXL from biomass-derived DMF, which include a Diels-Alder cycloaddition of ethylene to form the intermediate 1,4 dimethyl-7-oxabicyclo[2.2.1]hept-2-ene, followed by a dehydration step to pXL using different types of zeolites as catalysts. [23][24][25][26][27][28][29] Usually, for this reaction batch systems are used, combined with high reaction temperatures (523 K-623 K), high ethylene pressures (5.0 MPa-7.0 MPa) and long reaction times (24 h-48 h).…”