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

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Related Publications

Dynamics of carbon formation during the catalytic hydrodeoxygenation of raw bio-oil

by Hita, Cordero-Lanzac, Bonura, Frusteri, Bilbao, Castaño
Sustain. Energy Fuels Year: 2020 DOI: https://doi.org/10.1039/D0SE00501K

Abstract

The formation, growth and transformation of the carbon residue (coke) deposited on the catalyst during the raw bio-oil hydrodeoxygenation have been studied. These deposits have a great impact on the overall process performance, and they have been formed in accelerated deactivation conditions (450 °C, 65 bar, space time of 0.09 gcat h gbio-oil−1) using a continuous fixed bed reactor and a FeMoP/HZSM-5 catalyst. Coke deposition causes partial deactivation of the catalyst, which reaches a pseudosteady state of constant activity and also contant yields of interesting chemicals. The evolution of the coke in the transient state has been studied through temperature-programmed oxidation, Raman spectroscopy and elemental analysis. We have identified three different types of coke, whose composition evolves with time on stream towards condensed and stable structures. The assessment of the evolution of the reaction medium composition and the application of the principal component analysis (PCA) methodology have evidenced that the dynamics of coke have three stages: (1) it is controlled by the thermally-induced deposition of thermal lignin; (2) followed by the interconversion into intermediate coke through aging reactions; and (3) it ends up in a pseudosteady state dominated by the formation of catalytic coke species originating from both deoxygenated and carbonized intermediate coke as well as the condensation of aromatics in the reaction medium.

Keywords

ANW HPC W2C