CO2 adsorption mechanisms at the ZIF-8 interface in a Type 3 porous liquid

Christian, Matthew Scott; Hurlock, Matthew J.; Nenoff, Tina M.; Rimsza, Jessica M.

doi:10.1016/j.molliq.2023.123913

CO₂ adsorption mechanisms at the ZIF-8 interface in a Type 3 porous liquid

Journal Article · Mon Dec 25 23:00:00 EST 2023 · Journal of Molecular Liquids

DOI:https://doi.org/10.1016/j.molliq.2023.123913· OSTI ID:2323993

Christian, Matthew Scott ^[1]; Hurlock, Matthew J. ^[1]; Nenoff, Tina M. ^[1]; ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Porous liquids (PLs) are an attractive material for gas separation and carbon sequestration due to their permanent internal porosity and high adsorption capacity. PLs that contain zeolitic imidazole frameworks (ZIFs), such as ZIF-8, form PLs through exclusion of aqueous solvents from the framework pore due to its hydrophobicity. The gas adsorption sites in ZIF-8 based PLs are historically unknown; gas molecules could be captured in the ZIF-8 pore or adsorb at the ZIF-8 interface. To address this question, ab initio molecular dynamics was used to predict CO₂ binding sites in a PL composed of a ZIF-8 particle solvated in a water, ethylene glycol, and 2-methylimidazole solvent system. Further, the results show that CO₂ energetically prefers to reside inside the ZIF-8 pore aperture due to strong van der Waals interactions with the terminal imidazoles. However, the CO₂ binding site can be blocked by larger solvent molecules that have greater adsorption interactions. CO₂ molecules were unable to diffuse into the ZIF-8 pore, with CO₂ adsorption occurring due to binding with the ZIF-8 surface. Therefore, future design of ZIF-based PLs for enhanced CO₂ adsorption should be based on the strength of gas binding at the solvated particle surface.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: NA0003525

OSTI ID:: 2323993

Report Number(s):: SAND--2024-02993J

Journal Information:: Journal of Molecular Liquids, Journal Name: Journal of Molecular Liquids Journal Issue: 1 Vol. 395; ISSN 0167-7322

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (76)

Modular Type III Porous Liquids Based on Porous Organic Cage Microparticles Kai, Aiting; Egleston, Benjamin D.; Tarzia, Andrew Advanced Functional Materials, Vol. 31, Issue 51 https://doi.org/10.1002/adfm.202106116	journal	September 2021
The Dam Bursts for Porous Liquids James, Stuart L. Advanced Materials, Vol. 28, Issue 27 https://doi.org/10.1002/adma.201505607	journal	March 2016
Engineering Permanent Porosity into Liquids Jie, Kecheng; Zhou, Yujuan; Ryan, Hugh P. Advanced Materials, Vol. 33, Issue 18 https://doi.org/10.1002/adma.202005745	journal	March 2021
Porous Liquids: A Promising Class of Media for Gas Separation Zhang, Jinshui; Chai, Song-Hai; Qiao, Zhen-An Angewandte Chemie International Edition, Vol. 54, Issue 3 https://doi.org/10.1002/anie.201409420	journal	November 2014
Controlling Gas Selectivity in Molecular Porous Liquids by Tuning the Cage Window Size Egleston, Benjamin D.; Luzyanin, Konstantin V.; Brand, Michael C. Angewandte Chemie International Edition, Vol. 59, Issue 19 https://doi.org/10.1002/anie.201914037	journal	March 2020
Porous Metal–Organic Framework Liquids for Enhanced CO ₂ Adsorption and Catalytic Conversion Zou, Yu‐Huang; Huang, Yuan‐Biao; Si, Duan‐Hui Angewandte Chemie International Edition, Vol. 60, Issue 38 https://doi.org/10.1002/anie.202107156	journal	August 2021
Photoresponsive Type III Porous Liquids Brand, Michael C.; Rankin, Nicola; Cooper, Andrew I. Chemistry – A European Journal, Vol. 29, Issue 4 https://doi.org/10.1002/chem.202202848	journal	December 2022
PACKMOL: A package for building initial configurations for molecular dynamics simulations Martínez, L.; Andrade, R.; Birgin, E. G. Journal of Computational Chemistry, Vol. 30, Issue 13 https://doi.org/10.1002/jcc.21224	journal	October 2009
Research Progress of Porous Liquids Li, Ying ChemistrySelect, Vol. 5, Issue 43 https://doi.org/10.1002/slct.202003957	journal	November 2020
A comparative review between amines and ammonia as sorptive media for post-combustion CO 2 capture Shakerian, Farid; Kim, Ki-Hyun; Szulejko, Jan E. Applied Energy, Vol. 148 https://doi.org/10.1016/j.apenergy.2015.03.026	journal	June 2015
Molecular dynamics simulations of stability and fluidity of porous liquids Sheng, Lisha; Chen, Zhenqian; Wang, Yi Applied Surface Science, Vol. 536 https://doi.org/10.1016/j.apsusc.2020.147951	journal	January 2021
Porous liquids based on porous cages, metal organic frameworks and metal organic polyhedra Bavykina, Anastasiya; Cadiau, Amandine; Gascon, Jorge Coordination Chemistry Reviews, Vol. 386 https://doi.org/10.1016/j.ccr.2019.01.015	journal	May 2019
A universal approach to turn UiO-66 into type 1 porous liquids via post-synthetic modification with corona-canopy species for CO2 capture Wang, Dechao; Xin, Yangyang; Li, Xiaoqian Chemical Engineering Journal, Vol. 416 https://doi.org/10.1016/j.cej.2020.127625	journal	July 2021
Zeolitic imidazolate frameworks-based porous liquids with low viscosity for CO2 and toluene uptakes Li, Xiaoqian; Wang, Dechao; He, Zhongjie Chemical Engineering Journal, Vol. 417 https://doi.org/10.1016/j.cej.2021.129239	journal	August 2021
Mechanisms behind high CO2/CH4 selectivity using ZIF-8 metal organic frameworks with encapsulated ionic liquids: A computational study Yu, Tianhao; Cai, Qiong; Lian, Guoping Chemical Engineering Journal, Vol. 419 https://doi.org/10.1016/j.cej.2021.129638	journal	September 2021
Porous Liquids: The Next Frontier Fulvio, Pasquale Fernando; Dai, Sheng Chem, Vol. 6, Issue 12 https://doi.org/10.1016/j.chempr.2020.11.005	journal	December 2020
Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems Le Roux, Sébastien; Jund, Philippe Computational Materials Science, Vol. 49, Issue 1 https://doi.org/10.1016/j.commatsci.2010.04.023	journal	June 2010
Ab initio molecular simulations with numeric atom-centered orbitals Blum, Volker; Gehrke, Ralf; Hanke, Felix Computer Physics Communications, Vol. 180, Issue 11 https://doi.org/10.1016/j.cpc.2009.06.022	journal	November 2009
ZIF-8 gate tuning via terminal group modification: A computational study Zheng, Bin; Wang, Lian Li; Du, Lifei Chemical Physics Letters, Vol. 658 https://doi.org/10.1016/j.cplett.2016.06.069	journal	August 2016
Modelling and optimization of ethane recovery process from natural gas via ZIF-8/water-glycol slurry with low energy consumption Zhang, Ruihang; Wang, Zexin; Wei, Xiaoming Energy, Vol. 263 https://doi.org/10.1016/j.energy.2022.125645	journal	January 2023
Recent progress and new developments in post-combustion carbon-capture technology with amine based solvents Liang, Zhiwu (Henry); Rongwong, Wichitpan; Liu, Helei International Journal of Greenhouse Gas Control, Vol. 40 https://doi.org/10.1016/j.ijggc.2015.06.017	journal	September 2015
Efficient integration for all-electron electronic structure calculation using numeric basis functions Havu, V.; Blum, V.; Havu, P. Journal of Computational Physics, Vol. 228, Issue 22 https://doi.org/10.1016/j.jcp.2009.08.008	journal	December 2009
Synthesis of hierarchical porous ZIF-8/3DCNTs composite sensor for ultrasensitive detection of DA and DFT studies Fan, Taotao; Chen, Li; Qiu, Shunguo Journal of Electroanalytical Chemistry, Vol. 878 https://doi.org/10.1016/j.jelechem.2020.114541	journal	December 2020
A review of the features and applications of ZIF-8 and its derivatives for separating CO2 and isomers of C3- and C4- hydrocarbons Bergaoui, Manel; Khalfaoui, Mohamed; Awadallah-F, Ahmed Journal of Natural Gas Science and Engineering, Vol. 96 https://doi.org/10.1016/j.jngse.2021.104289	journal	December 2021
Investigation of the effect of energy variation and structure change on the adsorption of volatile organic compounds in ZIF-8 by a DFT approach Li, Dejie; Zhang, Ping; Kang, Qi Microporous and Mesoporous Materials, Vol. 248 https://doi.org/10.1016/j.micromeso.2017.03.029	journal	August 2017
Computational investigation on interaction mechanism of sulfur mustard adsorption by zeolitic imidazolate frameworks ZIF-8 and ZIF-67: Insights from periodic and cluster DFT calculations Lgaz, Hassane; Lee, Han-seung Journal of Molecular Liquids, Vol. 344 https://doi.org/10.1016/j.molliq.2021.117705	journal	December 2021
Exploring cavities in Type II porous liquids with xenon Boventi, Matteo; Mauri, Michele; Alexander, Francesca Journal of Molecular Liquids, Vol. 370 https://doi.org/10.1016/j.molliq.2022.121038	journal	January 2023
Modeling Metal Influence on the Gate Opening in ZIF-8 Materials Vitillo, Jenny G.; Gagliardi, Laura Chemistry of Materials, Vol. 33, Issue 12 https://doi.org/10.1021/acs.chemmater.1c00623	journal	April 2021
Direct Capture of CO₂ from Ambient Air Sanz-Pérez, Eloy S.; Murdock, Christopher R.; Didas, Stephanie A. Chemical Reviews, Vol. 116, Issue 19, p. 11840-11876 https://doi.org/10.1021/acs.chemrev.6b00173	journal	August 2016
Water-Lean Solvents for Post-Combustion CO ₂ Capture: Fundamentals, Uncertainties, Opportunities, and Outlook Heldebrant, David J.; Koech, Phillip K.; Glezakou, Vassiliki-Alexandra Chemical Reviews, Vol. 117, Issue 14 https://doi.org/10.1021/acs.chemrev.6b00768	journal	May 2017
Sorption Performance and Reproducibility of ZIF-8 Slurry for CO₂/CH₄ Separation with the Presence of Water in Solvent Jia, Chongzhi; Li, Hai; Liu, Bei Industrial & Engineering Chemistry Research, Vol. 57, Issue 37 https://doi.org/10.1021/acs.iecr.8b02170	journal	September 2018
Thermodynamics and Kinetics of Gas Storage in Porous Liquids Zhang, Fei; Yang, Fengchang; Huang, Jingsong The Journal of Physical Chemistry B, Vol. 120, Issue 29 https://doi.org/10.1021/acs.jpcb.6b04784	journal	July 2016
The Role of Binary Mixtures of Ionic Liquids in ZIF-8 for Selective Gas Storage and Separation: A Perspective from Computational Approaches Thomas, Anoopa; Prakash, Muthuramalingam The Journal of Physical Chemistry C, Vol. 124, Issue 48 https://doi.org/10.1021/acs.jpcc.0c07090	journal	November 2020
Unraveling the Molecular Details of the “Gate Opening” Phenomenon in ZIF-8 with X-ray Absorption Spectroscopy Boada, Roberto; Chaboy, Jesús; Hayama, Shusaku The Journal of Physical Chemistry C, Vol. 126, Issue 13 https://doi.org/10.1021/acs.jpcc.2c00373	journal	March 2022
Molecular Simulation Studies of the Diffusion of Methane, Ethane, Propane, and Propylene in ZIF-8 Krokidas, Panagiotis; Castier, Marcelo; Moncho, Salvador The Journal of Physical Chemistry C, Vol. 119, Issue 48 https://doi.org/10.1021/acs.jpcc.5b08554	journal	November 2015
Evidence of Gate-Opening on Xenon Adsorption on ZIF-8: An Adsorption and Computer Simulation Study Gallaba, Dinuka H.; Albesa, Alberto G.; Migone, Aldo D. The Journal of Physical Chemistry C, Vol. 120, Issue 30 https://doi.org/10.1021/acs.jpcc.6b03481	journal	July 2016
Porous Liquid: A Stable ZIF-8 Colloid in Ionic Liquid with Permanent Porosity Liu, Shengjun; Liu, Jiandang; Hou, Xudong Langmuir, Vol. 34, Issue 12 https://doi.org/10.1021/acs.langmuir.7b04212	journal	March 2018
Transforming Metal–Organic Frameworks into Porous Liquids via a Covalent Linkage Strategy for CO₂ Capture Wang, Dechao; Xin, Yangyang; Li, Xiaoqian ACS Applied Materials & Interfaces, Vol. 13, Issue 2 https://doi.org/10.1021/acsami.0c18707	journal	January 2021
Type 3 Porous Liquids for the Separation of Ethane and Ethene Lai, Beibei; Cahir, John; Tsang, Min Ying ACS Applied Materials & Interfaces, Vol. 13, Issue 1 https://doi.org/10.1021/acsami.0c19044	journal	December 2020
Underlying Polar and Nonpolar Modification MOF-Based Factors that Influence Permanent Porosity in Porous Liquids Mahdavi, Hamidreza; Eden, Nathan T.; Doherty, Cara M. ACS Applied Materials & Interfaces, Vol. 14, Issue 20 https://doi.org/10.1021/acsami.2c03082	journal	May 2022
Porous Liquids: Computational Design for Targeted Gas Adsorption Rimsza, Jessica M.; Nenoff, Tina M. ACS Applied Materials & Interfaces, Vol. 14, Issue 16 https://doi.org/10.1021/acsami.2c03108	journal	April 2022
Experimental and Computational Mechanisms that Govern Long-Term Stability of CO₂-Adsorbed ZIF-8-Based Porous Liquids Hurlock, Matthew J.; Christian, Matthew S.; Fritzsching, Keith J. ACS Applied Materials & Interfaces, Vol. 15, Issue 27 https://doi.org/10.1021/acsami.3c06177	journal	June 2023
New Class of Type III Porous Liquids: A Promising Platform for Rational Adjustment of Gas Sorption Behavior Shan, Weida; Fulvio, Pasquale F.; Kong, Liyun ACS Applied Materials & Interfaces, Vol. 10, Issue 1 https://doi.org/10.1021/acsami.7b15873	journal	December 2017
Porous Molecular Solids and Liquids Cooper, Andrew I. ACS Central Science, Vol. 3, Issue 6 https://doi.org/10.1021/acscentsci.7b00146	journal	May 2017
Design Principles Guiding Solvent Size Selection in ZIF-Based Type 3 Porous Liquids for Permanent Porosity Hurlock, Matthew J.; Christian, Matthew S.; Rimsza, Jessica M. ACS Materials Au, Vol. 4, Issue 2 https://doi.org/10.1021/acsmaterialsau.3c00094	journal	December 2023
Accelerated Systematic Investigation of Solvents Suitability for Type II/III Porous Liquids Mahdavi, Hamidreza; Burdloff, Julien; Robin, Alice ACS Materials Letters, Vol. 5, Issue 2 https://doi.org/10.1021/acsmaterialslett.2c00900	journal	January 2023
Opening the Gate: Framework Flexibility in ZIF-8 Explored by Experiments and Simulations Fairen-Jimenez, D.; Moggach, S. A.; Wharmby, M. T. Journal of the American Chemical Society, Vol. 133, Issue 23 https://doi.org/10.1021/ja202154j	journal	June 2011
Comparison of the Behavior of Metal–Organic Frameworks and Zeolites for Hydrocarbon Separations Peralta, David; Chaplais, Gérald; Simon-Masseron, Angélique Journal of the American Chemical Society, Vol. 134, Issue 19 https://doi.org/10.1021/ja211864w	journal	March 2012
Thermochemistry of Zeolitic Imidazolate Frameworks of Varying Porosity Hughes, James T.; Bennett, Thomas D.; Cheetham, Anthony K. Journal of the American Chemical Society, Vol. 135, Issue 2 https://doi.org/10.1021/ja311237m	journal	December 2012
Temperature and Loading-Dependent Diffusion of Light Hydrocarbons in ZIF-8 as Predicted Through Fully Flexible Molecular Simulations Verploegh, Ross J.; Nair, Sankar; Sholl, David S. Journal of the American Chemical Society, Vol. 137, Issue 50 https://doi.org/10.1021/jacs.5b08746	journal	December 2015
General Way To Construct Micro- and Mesoporous Metal–Organic Framework-Based Porous Liquids He, Sanfeng; Chen, Lihan; Cui, Jing Journal of the American Chemical Society, Vol. 141, Issue 50 https://doi.org/10.1021/jacs.9b08458	journal	November 2019
NMR and X-ray Study Revealing the Rigidity of Zeolitic Imidazolate Frameworks Morris, William; Stevens, Caitlin J.; Taylor, R. E. The Journal of Physical Chemistry C, Vol. 116, Issue 24, p. 13307-13312 https://doi.org/10.1021/jp303907p	journal	June 2012
Molecular Dynamics Simulations on Gate Opening in ZIF-8: Identification of Factors for Ethane and Propane Separation Zheng, Bin; Pan, Yichang; Lai, Zhiping Langmuir, Vol. 29, Issue 28 https://doi.org/10.1021/la401015m	journal	June 2013
Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling Hobday, Claire L.; Woodall, Christopher H.; Lennox, Matthew J. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-03878-6	journal	April 2018
Coordination cages as permanently porous ionic liquids Ma, Lillian; Haynes, Cally J. E.; Grommet, Angela B. Nature Chemistry, Vol. 12, Issue 3 https://doi.org/10.1038/s41557-020-0419-2	journal	February 2020
pH-dependent binding of guests in the cavity of a polyhedral coordination cage: reversible uptake and release of drug molecules Cullen, William; Turega, Simon; Hunter, Christopher A. Chemical Science, Vol. 6, Issue 1 https://doi.org/10.1039/C4SC02090A	journal	January 2015
Gate-opening effect in ZIF-8: the first experimental proof using inelastic neutron scattering Casco, M. E.; Cheng, Y. Q.; Daemen, L. L. Chemical Communications, Vol. 52, Issue 18 https://doi.org/10.1039/C5CC10222G	journal	January 2016
Role of crystal size on swing-effect and adsorption induced structure transition of ZIF-8 Tian, Tian; Wharmby, Michael T.; Parra, José B. Dalton Transactions, Vol. 45, Issue 16 https://doi.org/10.1039/C6DT00565A	journal	January 2016
A polyether amine modified metal organic framework enhanced the CO ₂ adsorption capacity of room temperature porous liquids Zhao, Xuemei; Yuan, Yihui; Li, Peipei Chemical Communications, Vol. 55, Issue 87 https://doi.org/10.1039/C9CC07243H	journal	January 2019
Unveiling the thermolysis natures of ZIF-8 and ZIF-67 by employing in situ structural characterization studies Wu, Chunhui; Xie, Donggang; Mei, Yingjie Physical Chemistry Chemical Physics, Vol. 21, Issue 32 https://doi.org/10.1039/C9CP02582K	journal	January 2019
Type 3 porous liquids based on non-ionic liquid phases – a broad and tailorable platform of selective, fluid gas sorbents Cahir, John; Tsang, Min Ying; Lai, Beibei Chemical Science, Vol. 11, Issue 8 https://doi.org/10.1039/C9SC05770F	journal	January 2020
High-throughput screening of metal–organic frameworks for kinetic separation of propane and propene Pramudya, Yohanes; Bonakala, Satyanarayana; Antypov, Dmytro Physical Chemistry Chemical Physics, Vol. 22, Issue 40 https://doi.org/10.1039/D0CP03790G	journal	January 2020
Practical considerations in the design and use of porous liquids Mahdavi, Hamidreza; Smith, Stefan J. D.; Mulet, Xavier Materials Horizons, Vol. 9, Issue 6 https://doi.org/10.1039/D1MH01616D	journal	January 2022
Porous liquids – the future is looking emptier Egleston, Benjamin D.; Mroz, Austin; Jelfs, Kim E. Chemical Science, Vol. 13, Issue 18 https://doi.org/10.1039/D2SC00087C	journal	January 2022
Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues Lewis, Dewi W.; Ruiz-Salvador, A. Rabdel; Gómez, Ariel CrystEngComm, Vol. 11, Issue 11 https://doi.org/10.1039/b912997a	journal	January 2009
Flexibility and swing effect on the adsorption of energy-related gases on ZIF-8: combined experimental and simulation study Fairen-Jimenez, David; Galvelis, Raimondas; Torrisi, Antonio Dalton Transactions, Vol. 41, Issue 35 https://doi.org/10.1039/c2dt30774j	journal	January 2012
Molecular dynamics simulations at constant pressure and/or temperature Andersen, Hans C. The Journal of Chemical Physics, Vol. 72, Issue 4 https://doi.org/10.1063/1.439486	journal	February 1980
Molecular dynamics with coupling to an external bath Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. The Journal of Chemical Physics, Vol. 81, Issue 8 https://doi.org/10.1063/1.448118	journal	October 1984
Oxygen condensation in ZIF-8 upon ‘gate opening’ structural transition Boada, Roberto; Diaz-Moreno, Sofia; Norman, Sarah E. Molecular Physics, Vol. 117, Issue 22 https://doi.org/10.1080/00268976.2019.1651415	journal	August 2019
The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science Marek, A.; Blum, V.; Johanni, R. Journal of Physics: Condensed Matter, Vol. 26, Issue 21 https://doi.org/10.1088/0953-8984/26/21/213201	journal	May 2014
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions Ren, Xinguo; Rinke, Patrick; Blum, Volker New Journal of Physics, Vol. 14, Issue 5 https://doi.org/10.1088/1367-2630/14/5/053020	journal	May 2012
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Tkatchenko, Alexandre; Scheffler, Matthias Physical Review Letters, Vol. 102, Issue 7 https://doi.org/10.1103/PhysRevLett.102.073005	journal	February 2009
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
ZIF-L to ZIF-8 Transformation: Morphology and Structure Controls Yu, Chanjong; Kim, Young Jae; Kim, Jongbum Nanomaterials, Vol. 12, Issue 23 https://doi.org/10.3390/nano12234224	journal	November 2022
Molecular Simulation of CO2 and H2 Encapsulation in a Nanoscale Porous Liquid Collado, Pablo; Piñeiro, Manuel M.; Pérez-Rodríguez, Martín Nanomaterials, Vol. 13, Issue 3 https://doi.org/10.3390/nano13030409	journal	January 2023

Similar Records

Experimental and Computational Mechanisms that Govern Long-Term Stability of CO₂-Adsorbed ZIF-8-Based Porous Liquids

Journal Article · Wed Jun 28 00:00:00 EDT 2023 · ACS Applied Materials and Interfaces · OSTI ID:2311628

Exploitation of Pore Structure for Increased CO₂ Selectivity in Type 3 Porous Liquids

Journal Article · Sun Sep 15 00:00:00 EDT 2024 · ACS Applied Materials and Interfaces · OSTI ID:2479043

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Ab initio molecular dynamics
Carbon capture
Density functional theory
Gate opening
Porous liquids

CO2 adsorption mechanisms at the ZIF-8 interface in a Type 3 porous liquid

Citation Formats

References (76)

Similar Records

Related Subjects

CO₂ adsorption mechanisms at the ZIF-8 interface in a Type 3 porous liquid