Functionalized MOFs for Enhanced CO2 Capture
Open accessAbstract
Based on computational studies, we propose new metal−organic framework materials, in which the bridging ligands have been functionalized by different substituents, with the aim of improving the CO 2 adsorption capacity of the material. The materials are based on the large-pore form of MIL-53(Al 3+ ), with the following functional groups: OH-, COOH-, NH 2 -, and CH 3 -. For each form, adsorption heats and isotherms were simulated using the Grand Canonical Monte Carlo method which were found to be consistent with DFT calculations. The study illustrates the enormous impact of the functional groups in enhancing CO 2 capture in the pressure range 0.01−0.5 bar and at room temperature. It also provides important insights into the structural factors which play a key role in the CO 2 adsorption process in the functionalized MOFs. We propose the material (OH) 2 -MIL-53(Al 3+ ) as an optimal candidate for improved CO 2 capture at low pressures.
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Adsorption capacity of biochar is affected by porosity, alkalinity, surface functional groups, mineral content, hydrophilicity and hydrophobicity.
“Adsorption capacity of biochar is affected by many factors, such as porosity (Guo et al. 2022), alkalinity (Kumar etal. 2015), surface functional groups (Torrisi et al. 2010), mineral content (Li et al. 2017), hydrophilicity and hydrophobicity (Dissanayake etal. 2020).”
From Lignin-impregnated biochar assisted with microwave irradiation for CO2 capture: adsorption performance and mechanism (2024) · cites this paper as Torrisi et al. 2010
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Self-citationTorrisi, A., Mellot‐Draznieks, C., & Bell, R. G. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3276105 · Cited by 204 · see citing works
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Self-citationTorrisi, A., Mellot‐Draznieks, C., & Bell, R. G. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3120909 · Cited by 153 · see citing works
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Petrovic, B., Gorbounov, M., & Masoudi Soltani, S. (2021) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2020.110751 · Cited by 381 · see citing works
Zhang, X., Xu, H., Xiang, W., You, X., Dai, H., & Gao, B. (2024) · Biochar · doi:10.1007/s42773-024-00310-9 · Cited by 40 · see citing works
“Adsorption capacity of biochar is affected by many factors, such as porosity (Guo et al. 2022), alkalinity (Kumar et al. 2015), surface functional groups (Torrisi et al. 2010), mineral content (Li et al. 2017), hydro-philicity and hydrophobicity (Dissanayake et al. 2020).”
- Authors
- Torrisi, A., Bell, R. G., & Mellot-Draznieks, C.
- Affiliations
- University College London (GB)
- Chemistry Department, University College London, 20 Gordon Street, London WC1H 0AJ, U.K.
- Corresponding author
- Bell, Robert G.
- Venue
- Crystal Growth & Design
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-06-10
- Volume
- 10
- Issue
- 7
- Pages
- 2839-2841
- ISSN
- 1528-7483 (ISSN-L)
- 1528-7505
- OpenAlex
- W2077920739
- Cited by
- 293
- References
- 16
- Citations by year
- 2026: 11 · 2025: 14 · 2024: 10 · 2023: 15 · 2022: 10 · 2021: 12 · 2020: 14 · 2019: 14 · 2018: 22 · 2017: 20 · 2016: 17 · 2015: 31 · 2014: 25 · 2013: 20 · 2012: 19
- FWCI
- 15.26
- Type
- journal article
- Language
- en
- Open access
- green
- hal.science
- Licence
- other-oa
- Locations
- Crystal Growth & Design (publishedVersion)
- HAL (submittedVersion, other-oa)
- UCL Discovery (University College London) (submittedVersion)
- Topics
- Physical Sciences › Chemistry › Inorganic Chemistry › Metal-Organic Frameworks: Synthesis and Applications
- Physical Sciences › Engineering › Mechanical Engineering › Carbon Dioxide Capture Technologies
- Physical Sciences › Materials Science › Materials Chemistry › Covalent Organic Framework Applications
- Keywords
- metal-organic frameworks, CO2 capture, CO2 adsorption, MIL-53(Al), hydroxyl groups, carboxyl groups, amino groups, adsorption isotherms, heat of adsorption, low-pressure adsorption, grand canonical Monte Carlo simulation
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