Screening Study of the Effects of Impurity Gases on Hydrogen Storage in Metal-Organic Frameworks

Wang, H.; Hui, X. Y.; Yin, Y.; Qu, Z. G.; Bai, J. Q.

doi:10.1061/(ASCE)EY.1943-7897.0000718

Technical Papers

Sep 11, 2020

Screening Study of the Effects of Impurity Gases on Hydrogen Storage in Metal-Organic Frameworks

Authors: H. Wang [email protected], X. Y. Hui [email protected], Y. Yin https://orcid.org/0000-0002-6343-6077 [email protected], Z. G. Qu [email protected], and J. Q. Bai [email protected]Author Affiliations

Publication: Journal of Energy Engineering

Volume 146, Issue 6

https://doi.org/10.1061/(ASCE)EY.1943-7897.0000718

Get Access

Abstract

Metal-organic frameworks (MOFs) are perhaps one of the promising candidates for

H_{2}

storage in a fuel cell vehicle. However, impurity gases, such as

H_{2} O

,

{CO}_{2}

,

{CH}_{4}

,

O_{2}

, and

N_{2}

existing in the process of

H_{2}

production, have a detrimental impact on

H_{2}

storage. In the present work, the process of

H_{2}

with and without impurity gases (i.e.,

H_{2} O

,

{CO}_{2}

,

{CH}_{4}

,

O_{2}

, and

N_{2}

) adsorption in 95 MOFs is screened by molecular simulation. The effect of a low concentration of impurity gases on the

H_{2}

delivery capacity is studied. The results show that the effect of impurity gases on the

H_{2}

delivery capacity of 95 MOFs ranks as

H_{2} {O > CO}_{2} {> CH}_{4} {> O}_{2} {= N}_{2}

. DIDDOK is demonstrated to exhibit the best gravimetric delivery capacity of

H_{2}

, and ANUGIA exhibits the best volumetric delivery capacity of

H_{2}

. These results show that one should consider impurity gas effects during screening the best adsorbent for

H_{2}

storage in fuel cell vehicles.

Get full access to this article

View all available purchase options and get full access to this article.

Get Access

Data Availability Statement

All data, models, and code generated or used during the study appear in the published article.

Acknowledgments

The work was supported by the National Natural Science Foundation of China (No. 51806178), the Natural Science Basic Research Plan in Shaanxi Province of China (No.2019JQ-622), the Fundamental Research Funds for the Central Universities (No. G2018KY0303), and the Discipline Innovative Engineering Plan (B16038).

References

Agrawal, M., and D. S. Sholl. 2019. “Effects of intrinsic flexibility on adsorption properties of metal-organic frameworks at dilute and nondilute loadings.” ACS Appl. Mater. Interfaces 11 (34): 31060–31068. https://doi.org/10.1021/acsami.9b10622.

Google Scholar

Ahmed, A., Y. Liu, J. Purewal, L. D. Tran, A. G. Wong-Foy, M. Veenstra, A. J. Matzger, and D. J. Siegel. 2017. “Balancing gravimetric and volumetric hydrogen density in MOFs.” Energy Environ. Sci. 10 (11): 2459–2471. https://doi.org/10.1039/C7EE02477K.

Google Scholar

Altintas, C., G. Avci, H. Daglar, E. Gulcay, I. Erucar, and S. Keskin. 2018a. “Computer simulations of 4240 MOF membranes for

H_{2} / {CH}_{4}

separations: Insights into structure–performance relations.” J. Mater. Chem. A 6 (14): 5836–5847. https://doi.org/10.1039/C8TA01547C.

Google Scholar

Altintas, C., G. Avci, H. Daglar, A. Nemati Vesali Azar, S. Velioglu, I. Erucar, and S. Keskin. 2018b. “Database for

{CO}_{2}

separation performances of MOFs based on computational materials screening.” ACS Appl. Mater. Interfaces 10 (20): 17257–17268. https://doi.org/10.1021/acsami.8b04600.

Google Scholar

Altintas, C., I. Erucar, and S. Keskin. 2018c. “High-throughput computational screening of the metal organic framework database for

{CH}_{4} / H_{2}

separations.” ACS Appl. Mater. Interfaces 10 (4): 3668–3679. https://doi.org/10.1021/acsami.7b18037.

Google Scholar

Bobbitt, N. S., J. Chen, and R. Q. Snurr. 2016. “High-throughput screening of metal–organic frameworks for hydrogen storage at cryogenic temperature.” J. Phys. Chem. C 120 (48): 27328–27341. https://doi.org/10.1021/acs.jpcc.6b08729.

Google Scholar

Bobbitt, N. S., and R. Q. Snurr. 2019. “Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage.” Mol. Simul. 45 (14–15): 1069–1081. https://doi.org/10.1080/08927022.2019.1597271.

Google Scholar

Chen, B. L., N. W. Ockwig, A. R. Millward, D. S. Contreras, and O. M. Yaghi. 2005. “High

H_{2}

adsorption in a microporous metal-organic framework with open metal sites.” Angew. Chem. Int. Ed. 44 (30): 4745–4749. https://doi.org/10.1002/anie.200462787.

Google Scholar

Chung, Y. G., et al. 2019. “Advances, updates, and analytics for the computation-ready, experimental metal–organic framework database: CoRE MOF 2019.” J. Chem. Eng. Data 64 (12): 5985–5998. https://doi.org/10.1021/acs.jced.9b00835.

Google Scholar

Chung, Y. G., J. Camp, M. Haranczyk, B. J. Sikora, W. Bury, V. Krungleviciute, T. Yildirim, O. K. Farha, D. S. Sholl, and R. Q. Snurr. 2014. “Computation-ready, experimental metal–organic frameworks: A tool to enable high-throughput screening of nanoporous crystals.” Chem. Mater. 26 (21): 6185–6192. https://doi.org/10.1021/cm502594j.

Google Scholar

DeCoste, J. B., M. H. Weston, P. E. Fuller, T. M. Tovar, G. W. Peterson, M. D. LeVan, and O. K. Farha. 2014. “Metal-organic frameworks for oxygen storage.” Angew. Chem. Int. Ed. 126 (51): 14316–14319. https://doi.org/10.1002/ange.201408464.

Google Scholar

Dubbeldam, D., S. Calero, D. E. Ellis, and R. Q. Snurr. 2016. “RASPA: Molecular simulation software for adsorption and diffusion in flexible nanoporous materials.” Mol. Simul. 42 (2): 81–101. https://doi.org/10.1080/08927022.2015.1010082.

Google Scholar

Düren, T., and R. Q. Snurr. 2004. “Assessment of isoreticular metal-organic frameworks for adsorption separations: A molecular simulation study of methane/n-butane mixtures.” J. Phys. Chem. B 108 (40): 15703–15708. https://doi.org/10.1021/jp0477856.

Google Scholar

Fang, H. J., A. Kulkarni, P. Kamakoti, R. Awati, P. I. Ravikovitch, and D. S. Sholl. 2016. “Identification of high

{CO}_{2}

capacity cationic zeolites by accurate computational screening.” Chem. Mater. 28 (11): 3887–3896. https://doi.org/10.1021/acs.chemmater.6b01132.

Google Scholar

Furukawa, H., K. E. Cordova, M. O’Keeffe, and O. M. Yaghi. 2013. “The chemistry and applications of metal-organic frameworks.” Science 341 (6149): 1230444. https://doi.org/10.1126/science.1230444.

Google Scholar

Gallo, M., and D. Glossman-Mitnik. 2009. “Fuel gas storage and separations by metal-organic frameworks: Simulated adsorption isotherms for

H_{2}

and

{CH}_{4}

and their equimolar mixture.” J. Phys. Chem. C 113 (16): 6634–6642. https://doi.org/10.1021/jp809539w.

Google Scholar

Gomez, D. A., J. Toda, and G. Sastre. 2014. “Screening of hypothetical metal–organic frameworks for

H_{2}

storage.” PCCP 16 (35): 19001–19010. https://doi.org/10.1039/C4CP01848F.

Google Scholar

Gómez-Gualdrón, D. A., T. C. Wang, P. García-Holley, R. M. Sawelewa, E. Argueta, R. Q. Snurr, J. T. Hupp, T. Yildirim, and O. K. Farha. 2017. “Understanding volumetric and gravimetric hydrogen adsorption trade-off in metal–organic frameworks.” ACS Appl. Mater. Interfaces 9 (39): 33419–33428. https://doi.org/10.1021/acsami.7b01190.

Google Scholar

Guse, C., and R. Hentschke. 2012. “Simulation study of structural, transport, and thermodynamic properties of TIP4P/2005 water in single-walled carbon nanotubes.” J. Phys. Chem. B 116 (2): 751–762. https://doi.org/10.1021/jp210193w.

Google Scholar

Karra, J. R., and K. S. Walton. 2010. “Molecular simulations and experimental studies of

{CO}_{2}

, CO, and

N_{2}

adsorption in metal-organic frameworks.” J. Phys. Chem. C 114 (37): 15735–15740. https://doi.org/10.1021/jp105519h.

Google Scholar

Keskin, S. 2020. “Screening for selectivity.” Nat. Energy 5 (1): 8–9. https://doi.org/10.1038/s41560-019-0514-z.

Google Scholar

Kondo, M., Y. Irie, M. Miyazawa, H. Kawaguchi, S. Yasue, K. Maeda, and F. Uchida. 2007. “Synthesis and structural determination of new multidimensional coordination polymers with 4,4′-oxybis(benzoate) building ligands: Construction of coordination polymers with heteroorganic bridges.” J. Organomet. Chem. 692 (1): 136–141. https://doi.org/10.1016/j.jorganchem.2006.07.048.

Google Scholar

Kumar, S., and T. J. D. Kumar. 2020. “Hydrogen trapping potential of Ca decorated metal-graphyne framework.” Energy 199 (Mar): 117453. https://doi.org/10.1016/j.energy.2020.117453.

Google Scholar

Liu, Z. N., A. Fan, and C.-H. Ho. 2020. “Preparation of AC/Cu-BTC composite and its adsorption mechanisms.” J. Energy Eng. 146 (4): 04020018. https://doi.org/10.1061/(ASCE)EE.1943-7870.0001678.

Google Scholar

Manz, T. A., and D. S. Sholl. 2012. “Improved atoms-in-molecule charge partitioning functional for simultaneously reproducing the electrostatic potential and chemical states in periodic and nonperiodic materials.” J. Chem. Theory Comput. 8 (8): 2844–2867. https://doi.org/10.1021/ct3002199.

Google Scholar

Moghadam, P. Z., A. Li, S. B. Wiggin, A. Tao, A. G. P. Maloney, P. A. Wood, S. C. Ward, and D. Fairen-Jimenez. 2017. “Development of a Cambridge structural database subset: A collection of metal–organic frameworks for past, present, and future.” Chem. Mater. 29 (7): 2618–2625. https://doi.org/10.1021/acs.chemmater.7b00441.

Google Scholar

Office of Energy Efficiency and Renewable Energy. 2020. “Hydrogen production: Natural gas reforming.” Accessed February 19, 2020. https://www.energy.gov/eere/fuelcells/hydrogen-production-natural-gas-reforming.

Google Scholar

Panella, B., M. Hirscher, H. Pütter, and U. Müller. 2006. “Hydrogen adsorption in metal–organic frameworks: Cu-MOFs and Zn-MOFs compared.” Adv. Funct. Mater. 16 (4): 520–524. https://doi.org/10.1002/adfm.200500561.

Google Scholar

Panella, B., M. Hirscher, and S. Roth. 2005. “Hydrogen adsorption in different carbon nanostructures.” Carbon 43 (10): 2209–2214. https://doi.org/10.1016/j.carbon.2005.03.037.

Google Scholar

Park, J., R. P. Lively, and D. S. Sholl. 2017. “Establishing upper bounds on

{CO}_{2}

swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal–organic frameworks.” J. Mater. Chem. A 5 (24): 12258–12265. https://doi.org/10.1039/C7TA02916K.

Google Scholar

Potoff, J. J., and J. I. Siepmann. 2001. “Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen.” AlChE J. 47 (7): 1676–1682. https://doi.org/10.1002/aic.690470719.

Google Scholar

Pukazhselvan, D., V. Kumar, and S. K. Singh. 2012. “High capacity hydrogen storage: Basic aspects, new developments and milestones.” Nano Energy 1 (4): 566–589. https://doi.org/10.1016/j.nanoen.2012.05.004.

Google Scholar

Rowsell, J. L. C., A. R. Millward, K. S. Park, and O. M. Yaghi. 2004. “Hydrogen sorption in functionalized metal-organic frameworks.” J. Am. Chem. Soc. 126 (18): 5666–5667. https://doi.org/10.1021/ja049408c.

Google Scholar

Schnobrich, J. K., O. Lebel, K. A. Cychosz, A. Dailly, A. G. Wong-Foy, and A. J. Matzger. 2010. “Linker-directed vertex desymmetrization for the production of coordination polymers with high porosity.” J. Am. Chem. Soc. 132 (39): 13941–13948. https://doi.org/10.1021/ja107423k.

Google Scholar

Siberio-Perez, D. Y., A. G. Wong-Foy, O. M. Yaghi, and A. J. Matzger. 2007. “Raman spectroscopic investigation of

{CH}_{4}

and

N_{2}

adsorption in metal-organic frameworks.” Chem. Mater. 19 (15): 3681–3685. https://doi.org/10.1021/cm070542g.

Google Scholar

Tang, D., Y. Wu, R. J. Verploegh, and D. S. Sholl. 2018. “Efficiently exploring adsorption space to identify privileged adsorbents for chemical separations of a diverse set of molecules.” ChemSusChem 11 (9): 1567–1575. https://doi.org/10.1002/cssc.201702289.

Google Scholar

Thornton, A. W., et al. 2017. “Materials genome in action: Identifying the performance limits of physical hydrogen storage.” Chem. Mater. 29 (7): 2844–2854. https://doi.org/10.1021/acs.chemmater.6b04933.

Google Scholar

Voskuilen, T. G., T. L. Pourpoint, and A. M. Dailly. 2012. “Hydrogen adsorption on microporous materials at ambient temperatures and pressures up to 50 MPa.” Adsorption 18 (3): 239–249. https://doi.org/10.1007/s10450-012-9397-z.

Google Scholar

Wang, H., L. Chen, Z. Qu, Y. Yin, Q. Kang, B. Yu, and W.-Q. Tao. 2020a. “Modeling of multi-scale transport phenomena in shale gas production: A critical review.” Appl. Energy 262 (Mar): 114575. https://doi.org/10.1016/j.apenergy.2020.114575.

Google Scholar

Wang, H., Z. Qu, Y. Yin, J. Bai, and B. Yu. 2019. “Review of molecular simulation method for gas adsorption/desorption and diffusion in shale Matrix.” J. Therm. Sci. 28 (1): 1–16. https://doi.org/10.1007/s11630-018-1053-9.

Google Scholar

Wang, H., Z. G. Qu, W. Zhang, Q. N. Yu, and Y. L. He. 2016. “Experimental and numerical study of

{CO}_{2}

adsorption on copper benzene-1,3,5-tricarboxylate (Cu-BTC) metal organic framework.” Int. J. Heat Mass Transfer 92 (Jan): 859–863. https://doi.org/10.1016/j.ijheatmasstransfer.2015.09.036.

Google Scholar

Wang, H., Z. G. Qu, and L. Zhou. 2018. “Coupled GCMC and LBM simulation method for visualizations of

{CO}_{2} / {CH}_{4}

gas separation through Cu-BTC membranes.” J. Membr. Sci. 550 (Mar): 448–461. https://doi.org/10.1016/j.memsci.2017.12.066.

Google Scholar

Wang, H., Y. Yin, J. Bai, and S. Wang. 2020b. “Multi-factor study of the effects of a trace amount of water vapor on low concentration

{CO}_{2}

capture by 5A zeolite particles.” RSC Adv. 10 (11): 6503–6511. https://doi.org/10.1039/C9RA08334K.

Google Scholar

Wang, Q. M., D. M. Shen, M. Bülow, M. L. Lau, S. Deng, F. R. Fitch, N. O. Lemcoff, and J. Semanscin. 2002. “Metallo-organic molecular sieve for gas separation and purification.” Microporous Mesoporous Mater. 55 (2): 217–230. https://doi.org/10.1016/S1387-1811(02)00405-5.

Google Scholar

Wehbe, M., B. J. A. Tarboush, M. Shehadeh, and M. Ahmad. 2020. “Molecular dynamics simulations of the removal of lead (II) from water using the UiO-66 metal-organic framework.” Chem. Eng. Sci. 214 (Mar): 115396. https://doi.org/10.1016/j.ces.2019.115396.

Google Scholar

Wu, Y., D. Tang, R. J. Verploegh, H. Xi, and D. S. Sholl. 2017. “Impacts of gas impurities from pipeline natural gas on methane storage in metal–organic frameworks during long-term cycling.” J. Phys. Chem. C 121 (29): 15735–15745. https://doi.org/10.1021/acs.jpcc.7b03459.

Google Scholar

Information & Authors

Information

Published In

Journal of Energy Engineering

Volume 146 • Issue 6 • December 2020

Copyright

History

Received: Feb 26, 2020

Accepted: Jul 10, 2020

Published online: Sep 11, 2020

Published in print: Dec 1, 2020

Discussion open until: Feb 11, 2021

Permissions

Request permissions for this article.

Request Permissions

Authors

Affiliations

H. Wang [email protected]

Assistant Professor, School of Aeronautics, Northwestern Polytechnical Univ., Xi’an, Shaanxi 710072, China. Email: [email protected]

View all articles by this author

X. Y. Hui [email protected]

Master’s Candidate, School of Aeronautics, Northwestern Polytechnical Univ., Xi’an, Shaanxi 710072, China. Email: [email protected]

View all articles by this author

Y. Yin https://orcid.org/0000-0002-6343-6077 [email protected]

Doctorate’s Candidate, Key Laboratory of Thermo-Fluid Science and Engineering of Ministry of Education, Xi’an Jiaotong Univ., Xi’an, Shaanxi 710049, China. ORCID: https://orcid.org/0000-0002-6343-6077. Email: [email protected]

View all articles by this author

Z. G. Qu [email protected]

Professor, Key Laboratory of Thermo-Fluid Science and Engineering of Ministry of Education, Xi’an Jiaotong Univ., Xi’an, Shaanxi 710049, China (corresponding author). Email: [email protected]

View all articles by this author

J. Q. Bai [email protected]

Professor, School of Aeronautics, Northwestern Polytechnical Univ., Xi’an, Shaanxi 710072, China. Email: [email protected]

View all articles by this author

Metrics & Citations

Metrics

Citations

Download citation

If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. Simply select your manager software from the list below and click Download.

Cited by

View Options

Get Access

Access content

Please select your options to get access

Log in/Register Log in via your institution (Shibboleth)

ASCE Members: Please log in to see member pricing

Purchase

Save for later

ASCE Library Card (5 downloads)

$105.00

Add to cart

ASCE Library Card (20 downloads)

$280.00

Add to cart

Buy Single Article

$35.00

Add to cart

Get Access

Access content

Please select your options to get access

Log in/Register Log in via your institution (Shibboleth)

ASCE Members: Please log in to see member pricing

Purchase

Save for later

ASCE Library Card (5 downloads)

$105.00

Add to cart

ASCE Library Card (20 downloads)

$280.00

Add to cart

Buy Single Article

$35.00

Add to cart

Abstract

Get full access to this article

Data Availability Statement

Acknowledgments

References

Information

Published In

Copyright

History

Permissions

Authors

Affiliations

Metrics

Citations

Download citation

Cited by

Get Access

Access content

Purchase

ASCE Library Card (5 downloads)

ASCE Library Card (5 downloads)

ASCE Library Card (20 downloads)

ASCE Library Card (20 downloads)

Buy Single Article

Buy Single Article

Get Access

Access content

Purchase

ASCE Library Card (5 downloads)

ASCE Library Card (5 downloads)

ASCE Library Card (20 downloads)

ASCE Library Card (20 downloads)

Buy Single Article

Buy Single Article

Figures

Other

Share

Copy the content Link

Share with email

Share

Request Username

Create a new account

Change Password

Password Changed Successfully

Verify Phone

Congrats!