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Cited by 7Carbon Dioxide Capture TechnologiesMetal-Organic Frameworks: Synthesis and ApplicationsMembrane Separation and Gas Transport

Performance-Based Screening of Porous Materials for Carbon Capture

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Farmahini, Amir H., Krishnamurthy, Shreenath, Friedrich, Daniel, Brandani, Stefano, Sarkisov, Lev·2021·Chemical Reviews
DOI 10.1021/acs.chemrev.0c01266PMC PMC8431366
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Abstract

Computational screening methods have changed the way new materials and processes are discovered and designed. For adsorption-based gas separations and carbon capture, recent efforts have been directed toward the development of multiscale and performance-based screening workflows where we can go from the atomistic structure of an adsorbent to its equilibrium and transport properties at different scales, and eventually to its separation performance at the process level. The objective of this work is to review the current status of this new approach, discuss its potential and impact on the field of materials screening, and highlight the challenges that limit its application. We compile and introduce all the elements required for the development, implementation, and operation of multiscale workflows, hence providing a useful practical guide and a comprehensive source of reference to the scientific communities who work in this area. Our review includes information about available materials databases, state-of-the-art molecular simulation and process modeling tools, and a complete catalogue of data and parameters that are required at each stage of the multiscale screening. We thoroughly discuss the challenges associated with data availability, consistency of the models, and reproducibility of the data and, finally, propose new directions for the future of the field.

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  • In zeolites and zeolite-type adsorbents, most research has focused on commercial type A, X, and Y zeolites, out of which zeolite 13X (NaX) is considered a benchmark adsorbent for postcombustion CO2 removal.

    “In what refers to zeolites and zeolite-type adsorbents (AlPOs, SAPOs, and titanosilicates), most research has focused on commercial type A, X, and Y zeolites, out of which zeolite 13X (NaX) is considered a benchmark adsorbent for postcombustion CO2 removal.331,461,545−547,551,552”

    From Zeolites in Adsorption Processes: State of the Art and Future Prospects (2022) · cites this paper as [331]

    The ‘Computational Screening of Porous Materials: A Historical Perspective’ section (page not available) compares other adsorbents with zeolite 13X, supporting its use as a reference for CO2-capture performance. The passages do not establish that most research has focused on commercial type A, X, and Y zeolites or identify 13X as NaX. (LLM, conf=0.84)

    Experimental — accuracy not yet measured

  • Separation of CO2 from N2 has been studied on activated and microporous carbons, graphene-based materials, MOFs, amine-functionalized adsorbents, metal oxides and carbonates, zeolites, AlPOs, and SAPOs.

    “The separation of CO2 from N2 has been studied on different adsorbents, including activated and microporous carbons, graphene-based materials, MOFs, amine-functionalized adsorbents, metal oxides and carbonates, zeolites, AlPOs, and SAPOs,331−333,543,545−550”

    From Zeolites in Adsorption Processes: State of the Art and Future Prospects (2022) · cites this paper as [331]

    The Historical Perspective section discusses MOFs and zeolites in studies of CO2-containing flue gas, and Carbon Capture with Advanced Process Configurations describes a process using zeolite 13X and activated carbon. These passages support several adsorbent classes in the list, but the retrieved text does not establish CO2/N2 separation studies using graphene-based materials, metal oxides or carbonates, AlPOs, or SAPOs. Page numbers were not available in our copy. (LLM, conf=0.82)

    Experimental — accuracy not yet measured

  • One frequent drawback of noncommercial adsorbents is difficulty in scaling up their production from both technical and economical perspectives.

    “However, one frequent drawback of noncommercial adsorbents is the difficulty in scaling up their production from both technical and economical perspectives.331”

    From Zeolites in Adsorption Processes: State of the Art and Future Prospects (2022) · cites this paper as [331]

    The section on pressure and vacuum swing adsorption says 3D-printed adsorbents have not matured beyond laboratory scale and are not ready for large-scale deployment. That supports a scale-up difficulty for one type of adsorbent, but the passage does not establish that production scale-up is a frequent drawback of noncommercial adsorbents generally or that it is difficult for both technical and economic reasons. The review’s historical-perspective section discusses process scale-up and capture costs, not the economics of producing adsorbents. (LLM, conf=0.82)

    Experimental — accuracy not yet measured

  • Screening of real or theoretical adsorbents for CO2 capture, separation of alkane isomers, separation of alkenes from alkenes, and other separations and the study of mixtures adsorption can be approached with computational tools.

    “Screening of real or theoretical adsorbents for the capture of CO2,331−333 separation of alkane isomers,334−336 separation of alkenes from alkenes,337 and other separations338−343 and also the study of mixtures adsorption can be approached with computational tools.”

    From Zeolites in Adsorption Processes: State of the Art and Future Prospects (2022) · cites this paper as [331]

  • In either case, interplay between adsorbent properties and process features determines overall performance of a certain adsorbent-process pair.

    “In either case, the interplay betweeen adsorbent properties and process features determines the overall performance331,544 of a certain adsorbent–process pair.”

    From Zeolites in Adsorption Processes: State of the Art and Future Prospects (2022) · cites this paper as [331]

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Authors
Farmahini, A. H., Krishnamurthy, S., Friedrich, D., Brandani, S., & Sarkisov, L.
Affiliations
  • University of Manchester (GB)
  • SINTEF Industry (NO)
  • University of Edinburgh (GB)
Corresponding author
  • Farmahini, Amir H.
  • Sarkisov, Lev
ORCID
Venue
Chemical Reviews
Publisher
American Chemical Society (ACS)
Published
2021-08-10
Volume
121
Issue
17
Pages
10666-10741
ISSN
  • 0009-2665 (ISSN-L)
  • 1520-6890
DOI
10.1021/acs.chemrev.0c01266
PMC
PMC8431366
OpenAlex
W3088084028
Cited by
7
References
12
Citations by year
2023: 2 · 2022: 2 · 2021: 3
FWCI
0.15
Type
journal article
Language
en
Open access
Licence
Locations
  • Chemical Reviews (publishedVersion, cc-by)
  • PubMed Central (publishedVersion, cc-by)
  • PubMed (publishedVersion)
  • arXiv (Cornell University) (submittedVersion)
  • Edinburgh Research Explorer (University of Edinburgh) (submittedVersion, cc-by)
  • arXiv (Cornell University)
Funders
Engineering and Physical Sciences Research Council (EP/N007859/1)
Topics
  • Physical Sciences › Engineering › Mechanical Engineering › Carbon Dioxide Capture Technologies
  • Physical Sciences › Chemistry › Inorganic Chemistry › Metal-Organic Frameworks: Synthesis and Applications
  • Physical Sciences › Engineering › Mechanical Engineering › Membrane Separation and Gas Transport
Keywords
CO2 capture, porous media, computational materials screening, multiscale modeling, materials database, molecular simulation, process modeling, data reproducibility, data availability

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