The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture

Overview

Journal ACS Cent Sci

Specialty Chemistry

Date 2024 May 27

PMID 38799660

Authors

Anuroop Sriram

Sihoon Choi

Xiaohan Yu

Logan M Brabson

Abhishek Das

Zachary Ulissi

Matt Uyttendaele

Andrew J Medford

David S Sholl

Affiliations

Soon will be listed here.

Abstract

Direct air capture (DAC) of CO with porous adsorbents such as metal-organic frameworks (MOFs) has the potential to aid large-scale decarbonization. Previous screening of MOFs for DAC relied on empirical force fields and ignored adsorbed HO and MOF deformation. We performed quantum chemistry calculations overcoming these restrictions for thousands of MOFs. The resulting data enable efficient descriptions using machine learning.

Citing Articles

Assessment of Long-Term Degradation of Adsorbents for Direct Air Capture by Ozonolysis.

Jamdade S, Cai X, Sholl D J Phys Chem C Nanomater Interfaces. 2025; 129(1):899-909.

PMID: 39811441 PMC: 11726669. DOI: 10.1021/acs.jpcc.4c07054.

Covalent integration of polymers and porous organic frameworks.

Hossain M, Coe-Sessions K, Ault J, Gboyero F, Wenzel M, Dhokale B Front Chem. 2025; 12:1502401.

PMID: 39744614 PMC: 11688193. DOI: 10.3389/fchem.2024.1502401.

From Data to Discovery: Recent Trends of Machine Learning in Metal-Organic Frameworks.

Park J, Kim H, Kang Y, Lim Y, Kim J JACS Au. 2024; 4(10):3727-3743.

PMID: 39483241 PMC: 11522899. DOI: 10.1021/jacsau.4c00618.

Assessing Exchange-Correlation Functionals for Heterogeneous Catalysis of Nitrogen Species.

Kim H, Yu N, Tian N, Medford A J Phys Chem C Nanomater Interfaces. 2024; 128(27):11159-11175.

PMID: 39015419 PMC: 11247500. DOI: 10.1021/acs.jpcc.4c01497.

References

Lin L, Berger A, Martin R, Kim J, Swisher J, Jariwala K . In silico screening of carbon-capture materials. Nat Mater. 2012; 11(7):633-41. DOI: 10.1038/nmat3336. View

Rick S . A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums. J Chem Phys. 2004; 120(13):6085-93. DOI: 10.1063/1.1652434. View

Majumdar S, Moosavi S, Jablonka K, Ongari D, Smit B . Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening. ACS Appl Mater Interfaces. 2021; 13(51):61004-61014. PMC: 8719320. DOI: 10.1021/acsami.1c16220. View

Pophale R, Cheeseman P, Deem M . A database of new zeolite-like materials. Phys Chem Chem Phys. 2011; 13(27):12407-12. DOI: 10.1039/c0cp02255a. View

Chen T, Manz T . Identifying misbonded atoms in the 2019 CoRE metal-organic framework database. RSC Adv. 2022; 10(45):26944-26951. PMC: 9055497. DOI: 10.1039/d0ra02498h. View

Boyd P, Chidambaram A, Garcia-Diez E, Ireland C, Daff T, Bounds R . Data-driven design of metal-organic frameworks for wet flue gas CO capture. Nature. 2019; 576(7786):253-256. DOI: 10.1038/s41586-019-1798-7. View

Chung Y, Gomez-Gualdron D, Li P, Leperi K, Deria P, Zhang H . In silico discovery of metal-organic frameworks for precombustion CO capture using a genetic algorithm. Sci Adv. 2016; 2(10):e1600909. PMC: 5065252. DOI: 10.1126/sciadv.1600909. View

Chen C, Yu Z, Sholl D, Walton K . Effect of Loading on the Water Stability of the Metal-Organic Framework DMOF-1 [Zn(bdc)(dabco)]. J Phys Chem Lett. 2022; 13(22):4891-4896. DOI: 10.1021/acs.jpclett.2c00693. View

Shah J, Marin-Rimoldi E, Mullen R, Keene B, Khan S, Paluch A . Cassandra: An open source Monte Carlo package for molecular simulation. J Comput Chem. 2017; 38(19):1727-1739. DOI: 10.1002/jcc.24807. View

10.

Shao K, Pei J, Wang J, Yang Y, Cui Y, Zhou W . Tailoring the pore geometry and chemistry in microporous metal-organic frameworks for high methane storage working capacity. Chem Commun (Camb). 2019; 55(76):11402-11405. PMC: 7953312. DOI: 10.1039/c9cc06239d. View

11.

Zielkiewicz J . Structural properties of water: comparison of the SPC, SPCE, TIP4P, and TIP5P models of water. J Chem Phys. 2005; 123(10):104501. DOI: 10.1063/1.2018637. View

12.

Addicoat M, Vankova N, Akter I, Heine T . Extension of the Universal Force Field to Metal-Organic Frameworks. J Chem Theory Comput. 2015; 10(2):880-91. DOI: 10.1021/ct400952t. View

13.

Cheng W, Dan L, Deng X, Feng J, Wang Y, Peng J . Global monthly gridded atmospheric carbon dioxide concentrations under the historical and future scenarios. Sci Data. 2022; 9(1):83. PMC: 8917170. DOI: 10.1038/s41597-022-01196-7. View

14.

Vaidhyanathan R, Bradshaw D, Rebilly J, Barrio J, Gould J, Berry N . A family of nanoporous materials based on an amino acid backbone. Angew Chem Int Ed Engl. 2006; 45(39):6495-9. DOI: 10.1002/anie.200602242. View

15.

Luo Y, Bag S, Zaremba O, Cierpka A, Andreo J, Wuttke S . MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning. Angew Chem Int Ed Engl. 2022; 61(19):e202200242. PMC: 9310626. DOI: 10.1002/anie.202200242. View

16.

Liu D, Li M, Li D . Reversible solid-gas chemical equilibrium between a 0-periodic deformable molecular tecton and a 3-periodic coordination architecture. Chem Commun (Camb). 2009; (45):6943-5. DOI: 10.1039/b911955h. View

17.

Moosavi S, Nandy A, Jablonka K, Ongari D, Janet J, Boyd P . Understanding the diversity of the metal-organic framework ecosystem. Nat Commun. 2020; 11(1):4068. PMC: 7426948. DOI: 10.1038/s41467-020-17755-8. View

18.

Coupry D, Addicoat M, Heine T . Extension of the Universal Force Field for Metal-Organic Frameworks. J Chem Theory Comput. 2016; 12(10):5215-5225. DOI: 10.1021/acs.jctc.6b00664. View

19.

Tiainen T, Mannisto J, Tenhu H, Hietala S . CO Capture and Low-Temperature Release by Poly(aminoethyl methacrylate) and Derivatives. Langmuir. 2021; 38(17):5197-5208. PMC: 9069862. DOI: 10.1021/acs.langmuir.1c02321. View

20.

Farha O, Ozgur Yazaydin A, Eryazici I, Malliakas C, Hauser B, Kanatzidis M . De novo synthesis of a metal-organic framework material featuring ultrahigh surface area and gas storage capacities. Nat Chem. 2010; 2(11):944-8. DOI: 10.1038/nchem.834. View