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

In-Depth Analysis of Raw Bio-Oil and Its Hydrodeoxygenated Products for a Comprehensive Catalyst Performance Evaluation

by Hita, Cordero-Lanzac, Kekalainen, Okafor, Rodriguez-Mirasol, Cordero, Bilbao, Janis, Castaño
ACS Sustainable Chem. Eng. Year: 2020 DOI: https://doi.org/10.1021/acssuschemeng.0c05533

Abstract

Biomass pyrolysis liquids (bio-oils) unavoidably require catalytic hydrodeoxygenation (HDO) for their upgrading and stabilization for commercial usage. The complex composition of bio-oil constrains the fundamental kinetic understanding of HDO. Here, we propose a multitechnique methodology to compositionally assess the complete spectrum of the HDO reactants and products and then use it to pre-evaluate different catalysts in the HDO of a raw bio-oil obtained from black poplar. The used techniques are: micro (gas) chromatography (GC), GC with mass spectrometry (GC/MS), bidimensional GC × GC/MS, elemental analysis (EA), gel permeation chromatography (GPC), Karl Fischer, thermogravimetric analysis (TGA), as well as Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR/MS) using different ionization sources (electrospray ionization (ESI) and atmospheric pressure photoionization (APPI)). FT-ICR/MS allows for the assessment of the heaviest and most refractory oxygenates in bio-oil, which have a pivotal role in HDO catalyst performance. Three activated carbon-supported catalysts based on PtPd, NiW, and CoMo mixed with a commercial HZSM-5 zeolite were used. We have been able to evaluate the multiple facets of catalyst performance: production of gases, catalytic coke, thermal lignin, and, most importantly, the aqueous and organic product fractions (hydrodeoxygenation of heavy species and production of light aromatics). The results of the detailed analytical methodology highlight their potential for understanding the HDO mechanism and for a detailed catalyst screening.

Keywords

ANW HPC W2C