Cited by 126Innovative Microfluidic and Catalytic Techniques InnovationCatalysis and Oxidation ReactionsCatalytic Processes in Materials Science

Evolution of Catalysts Directed by Genetic Algorithms in a Plug-Based Microfluidic Device Tested with Oxidation of Methane by Oxygen

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Kreutz, Jason E., Shukhaev, Anton, Du, Wenbin, Druskin, Sasha, Daugulis, Olafs, Ismagilov, Rustem F.·2010·Journal of the American Chemical Society

Abstract

This paper uses microfluidics to implement genetic algorithms (GA) to discover new homogeneous catalysts using the oxidation of methane by molecular oxygen as a model system. The parameters of the GA were the catalyst, a cocatalyst capable of using molecular oxygen as the terminal oxidant, and ligands that could tune the catalytic system. The GA required running hundreds of reactions to discover and optimize catalyst systems of high fitness, and microfluidics enabled these numerous reactions to be run in parallel. The small scale and volumes of microfluidics offer significant safety benefits. The microfluidic system included methods to form diverse arrays of plugs containing catalysts, introduce gaseous reagents at high pressure, run reactions in parallel, and detect catalyst activity using an in situ indicator system. Platinum(II) was identified as an active catalyst, and iron(II) and the polyoxometalate H(5)PMo(10)V(2)O(40) (POM-V2) were identified as active cocatalysts. The Pt/Fe system was further optimized and characterized using NMR experiments. After optimization, turnover numbers of approximately 50 were achieved with approximately equal production of methanol and formic acid. The Pt/Fe system demonstrated the compatibility of iron with the entire catalytic cycle. This approach of GA-guided evolution has the potential to accelerate discovery in catalysis and other areas where exploration of chemical space is essential, including optimization of materials for hydrogen storage and CO(2) capture and modifications.

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  • Optimization of a single property is feasible with either direct experimentation or physics-based modeling but can often be accelerated with machine learning.

    “Optimization of a single property is feasible with either direct experimentation (117, 118) or physics-based modeling (119) but can often be accelerated with ML (43, 120, 121 ).”

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Research works printed but not linked: 4

  1. [1]Valero S Argente E Botti V Serra JM Serna P Moliner M Corma A Comput. Chem. Eng 2009 33 225 238 Senkan S Angew. Chem.-Int. Edit 2001 40 312 329 11180318
  2. [18]Weinberg DR Labinger JA Bercaw JE Organometallics 2007 26 167 172 PMC4833004 27087735
  3. [43]Hill CL J. Mol. Catal. A-Chem 2007 262 2 6 Long DL Cronin L Chem.-Eur. J 2006 12 3699 3706 16416497 Proust A Thouvenot R Gouzerh P Chem. Commun 2008 1837 1852 18401495 Thiel J Ritchie C Streb C Long DL Cronin L J. Am. Chem. Soc 2009 131 4180 4181 19275232
  4. [45]Kanatzidis MG Adv. Mater 2007 19 1165 1181 Spokoyny AM Kim D Sumrein A Mirkin CA Chem. Soc. Rev 2009 38 1218 1227 19384433

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Authors
Kreutz, J. E., Shukhaev, A., Du, W., Druskin, S., Daugulis, O., & Ismagilov, R. F.
Affiliations
University of Chicago (US)
Corresponding author
  • Daugulis, Olafs
  • Ismagilov, Rustem F.
Venue
Journal of the American Chemical Society
Published
2010-02-11
Volume
132
Issue
9
Pages
3128-3132
ISSN
  • 0002-7863 (ISSN-L)
  • 1520-5126
OpenAlex
W2098747348
Cited by
126
References
79
Citations by year
2026: 2 · 2025: 1 · 2024: 4 · 2023: 8 · 2022: 5 · 2021: 4 · 2020: 8 · 2019: 12 · 2018: 14 · 2017: 9 · 2016: 10 · 2015: 7 · 2014: 7 · 2013: 5 · 2012: 9
FWCI
6.62
Type
journal article
Language
en
Open access
Locations
  • Journal of the American Chemical Society (publishedVersion)
  • PubMed (publishedVersion)
  • PubMed Central (acceptedVersion)
  • CaltechAUTHORS (California Institute of Technology) (submittedVersion)
Funders
National Institute of General Medical Sciences (T32GM008720)
Topics
  • Physical Sciences › Engineering › Biomedical Engineering › Innovative Microfluidic and Catalytic Techniques Innovation
  • Physical Sciences › Chemical Engineering › Catalysis › Catalysis and Oxidation Reactions
  • Physical Sciences › Materials Science › Materials Chemistry › Catalytic Processes in Materials Science
Keywords
genetic algorithm, catalyst discovery, homogeneous catalysis, methane oxidation, molecular oxygen oxidation, polyoxometalates, ligand tuning, turnover number
MeSH terms
Methanol, Algorithms, Catalysis, Formates, Iron, Methane, Oxidation-Reduction, Oxygen, Platinum, Microfluidic Analytical Techniques

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