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

Oxidative desulfurization of model compounds and crude oil using Mo/Ti-DMSN catalyst and a detailed molecular characterization of sulfur species

by Fan, Chen, Saxena, Li, Castaño, Zhang, Roberts
Catal. Today Year: 2022 DOI: https://doi.org/10.1016/j.cattod.2022.05.009

Abstract

We prove here that Mo supported on Ti-modified dendritic mesoporous silica nanoparticles (DMSN) is an excellent catalyst for the oxidative desulfurization of model compounds and real crude oils. The catalyst was synthesized; characterized; tested in the removal of benzothiophene, dibenzothiophene, and 4,6-dimethyl dibenzothiophene; and re-tested in the sulfur removal from Arabian extra light crude oil under the optimized conditions. The can remove 92.5–99.5% of the most refractory compounds in the optimized conditions of 80 °C. For the Arabian Extra light crude oil (AXL), we employed Fourier-transform ion cyclotron resonance (FT-ICR) to analyze in detail the sulfur-containing compounds in the feedstock, oxidized product, and extraction phase. The sulfoxide species with low double bond equivalent (DBE) can be removed entirely after the stage 1 extraction.

Keywords

HPC W2C ANW