Wasteomics ⇒ a workflow to analyze complex reaction environments, waste, and realistic feeds conversions



Problem statement

In most heterogeneous catalytic processes, the reactive environment contains a mixture of reactants, intermediates, and products, and some adsorbed-trapped on the catalytic surface and elsewhere. Thus, most reacting environments in catalysis are complex, involve several phases (multiphase), and comprise unstable species or are challenging to analyze. To make things worse, some of these species have (auto-)catalytic or deactivating nature on the kinetics of the surrounding ones.

A typical practice in catalysis is using model molecules or surrogates to deepen into the mechanistic pathways, microkinetics, spectroscopy, etc. Conversely, analytical techniques keep evolving, becoming more precise but always targeting a specific fraction or type of species. That is to say, there is only one technique that solves all.

We aim to bridge the fundamental research performed in our group and outside using model molecules with a powerful analytical multi-technique approach to analyze the entire reaction media. The -omics fields inspire us to reflect on the collective characterization and quantification of pools of molecules that translate into the structure, function, and dynamics involved. We apply our approach to hydrocarbon transformations and green-sustainable feedstock (i.e., waste plastics, sewage sludge, biomass, algae, and seaweed). We develop multi-technique analytical protocols for the complete chemical molecular-level description of complex mixtures.

Goals

  • Analytical workflow ⇒ multi-analytical technique integration
  • Wasteometrics I ⇒ quantitative- and molecular-level analysis
  • Wasteometrics II ⇒ data mining and processing
  • Wasteomics ⇒ reaction networks and kinetic modeling

Related People

Related Publications

Hydrocracking mechanisms of oxygenated plastics and vacuum gasoil blends

by Trueba, Zambrano, Hita, Palos, Azkoiti, Gutierrez, Castaño
Fuel Process. Technol. Year: 2023 DOI: https://doi.org/10.1016/j.fuproc.2023.107822

Abstract

We explore the reaction pathways during the hydrocracking of oxygen-containing waste plastics (polymethylmethacrylate or polyethylene terephthalate) blended with vacuum gasoil (VGO). Reactions are performed in a semi-batch reactor at 400–420 °C, 80 bar, for 300 min, 10 wt% polymer/VGO, 0.1 catalyst/feed weight ratio and using a Pt-Pd/HY catalyst. The gas, liquid and solid product compositions are resolved using bidimensional chromatography (GC × GC), nuclear magnetic resonance (NMR), and Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). The results reveal a synergistic transformation of VGO and polymer blends, with >60% fuel selectivity, > 90% plastic conversion and > 70% heavier fraction removal. The obtained naphtha contains 35–40 wt% isoparaffins and 20–25 wt% monoaromatics, ideal for gasoline blending. We provide a detailed molecular-level description of the product fractions leading to the global reaction mechanisms of these complex reactions.

Keywords

HPC W2C ANW