Nitrogen-doped porous aromatic frameworks for enhanced CO2 adsorption

Fu, Jia; Wu, Jianzhong; Custelcean, Radu; Jiang, De-en

doi:10.1016/j.jcis.2014.09.079

Title: Nitrogen-doped porous aromatic frameworks for enhanced CO₂ adsorption

Journal Article · Tue Oct 07 00:00:00 EDT 2014 · Journal of Colloid and Interface Science

DOI:https://doi.org/10.1016/j.jcis.2014.09.079· OSTI ID:1286837

Fu, Jia ^[1]; Wu, Jianzhong ^[1]; Custelcean, Radu ^[2]; Jiang, De-en ^[1]

Univ. of California, Riverside, CA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Recently synthesized porous aromatic frameworks (PAFs) exhibit extremely high surface areas and exceptional thermal and hydrothermal stabilities. Using computer-aided design, we propose new PAFs, designated as NPAFs, by introducing nitrogen-containing groups to the biphenyl unit and predict their CO₂ adsorption capacities with grand canonical Monte Carlo (GCMC) simulations. Among various NPAFs considered, one with imidazole groups shows the highest adsorption capacity for CO₂ (11.5wt % at 1bar and 298K) , in comparison with 5wt % for the parent PAF (PAF- 1) at the same condition. At higher pressures (around 10bar) ,though, another NPAF with pyridinic N groups performs much better than the rest due to its greater pore volume in addition to the N functionality. This research suggests that adding N functionality to the organic linkers is a promising way to increase CO₂ adsorption capacity of PAFs at ambient condition.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC); USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1286837

Alternate ID(s):: OSTI ID: 1244589

Journal Information:: Journal of Colloid and Interface Science, Vol. 438; ISSN 0021-9797

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 31 works

Citation information provided by
Web of Science

References (32)

Carbon Dioxide Capture: Prospects for New Materials D'Alessandro, Deanna M.; Smit, Berend; Long, Jeffrey R. Angewandte Chemie International Edition, Vol. 49, Issue 35, p. 6058-6082 https://doi.org/10.1002/anie.201000431	journal	July 2010
Carbon Dioxide Capture in Metal–Organic Frameworks Sumida, Kenji; Rogow, David L.; Mason, Jarad A. Chemical Reviews, Vol. 112, Issue 2, p. 724-781 https://doi.org/10.1021/cr2003272	journal	September 2011
Synthesis, Structure, and Carbon Dioxide Capture Properties of Zeolitic Imidazolate Frameworks Phan, Anh; Doonan, Christian J.; Uribe-Romo, Fernando J. Accounts of Chemical Research, Vol. 43, Issue 1, p. 58-67 https://doi.org/10.1021/ar900116g	journal	January 2010
Ultrahigh Porosity in Metal-Organic Frameworks Furukawa, H.; Ko, N.; Go, Y. B. Science, Vol. 329, Issue 5990, p. 424-428 https://doi.org/10.1126/science.1192160	journal	July 2010
CO2/CH4, CH4/H2 and CO2/CH4/H2 separations at high pressures using Mg2(dobdc) Herm, Zoey R.; Krishna, Rajamani; Long, Jeffrey R. Microporous and Mesoporous Materials, Vol. 151 https://doi.org/10.1016/j.micromeso.2011.09.004	journal	March 2012
Targeted Synthesis of a Porous Aromatic Framework with High Stability and Exceptionally High Surface Area Ben, Teng; Ren, Hao; Ma, Shengqian Angewandte Chemie, Vol. 121, Issue 50 https://doi.org/10.1002/ange.200904637	journal	November 2009
Porous Polymer Networks: Synthesis, Porosity, and Applications in Gas Storage/Separation Lu, Weigang; Yuan, Daqiang; Zhao, Dan Chemistry of Materials, Vol. 22, Issue 21, p. 5964-5972 https://doi.org/10.1021/cm1021068	journal	November 2010
Highly Stable Porous Polymer Networks with Exceptionally High Gas-Uptake Capacities Yuan, Daqiang; Lu, Weigang; Zhao, Dan Advanced Materials, Vol. 23, Issue 32 https://doi.org/10.1002/adma.201101759	journal	July 2011
Building multiple adsorption sites in porous polymer networks for carbon capture applications Lu, Weigang; Verdegaal, Wolfgang M.; Yu, Jiamei Energy & Environmental Science, Vol. 6, Issue 12 https://doi.org/10.1039/c3ee42226g	journal	January 2013
Polyamine-Tethered Porous Polymer Networks for Carbon Dioxide Capture from Flue Gas Lu, Weigang; Sculley, Julian P.; Yuan, Daqiang Angewandte Chemie International Edition, Vol. 51, Issue 30, p. 7480-7484 https://doi.org/10.1002/anie.201202176	journal	June 2012
Functionalizing Porous Aromatic Frameworks with Polar Organic Groups for High-Capacity and Selective CO ₂ Separation: A Molecular Simulation Study Babarao, Ravichandar; Dai, Sheng; Jiang, De-en Langmuir, Vol. 27, Issue 7 https://doi.org/10.1021/la104827p	journal	April 2011
Computer-Aided Design of Interpenetrated Tetrahydrofuran-Functionalized 3D Covalent Organic Frameworks for CO ₂ Capture Babarao, Ravichandar; Custelcean, Radu; Hay, Benjamin P. Crystal Growth & Design, Vol. 12, Issue 11 https://doi.org/10.1021/cg3009688	journal	October 2012
Carbon Dioxide Capture by PAFs and an Efficient Strategy To Fast Screen Porous Materials for Gas Separation Yang, Zhanlei; Peng, Xuan; Cao, Dapeng The Journal of Physical Chemistry C, Vol. 117, Issue 16 https://doi.org/10.1021/jp402488r	journal	April 2013
Impact of post-synthesis modification of nanoporous organic frameworks on small gas uptake and selective CO2 capture İslamoğlu, Timur; Gulam Rabbani, Mohammad; El-Kaderi, Hani M. Journal of Materials Chemistry A, Vol. 1, Issue 35 https://doi.org/10.1039/c3ta12305g	journal	January 2013
Imine-Linked Porous Polymer Frameworks with High Small Gas (H ₂ , CO ₂ , CH ₄ , C ₂ H ₂ ) Uptake and CO ₂ /N ₂ Selectivity Zhu, Youlong; Long, Hai; Zhang, Wei Chemistry of Materials, Vol. 25, Issue 9 https://doi.org/10.1021/cm400019f	journal	April 2013
A Superacid-Catalyzed Synthesis of Porous Membranes Based on Triazine Frameworks for CO₂ Separation Zhu, Xiang; Tian, Chengcheng; Mahurin, Shannon M. Journal of the American Chemical Society, Vol. 134, Issue 25, p. 10478-10484 https://doi.org/10.1021/ja304879c	journal	June 2012
Ordered mesoporous carbons: citric acid-catalyzed synthesis, nitrogen doping and CO2 capture Liu, Lei; Deng, Qing-Fang; Ma, Tian-Yi Journal of Materials Chemistry, Vol. 21, Issue 40 https://doi.org/10.1039/c1jm12887f	journal	January 2011
Highly selective CO2 capture on N-doped carbon produced by chemical activation of polypyrrole functionalized graphene sheets Chandra, Vimlesh; Yu, Seong Uk; Kim, Seon Ho Chem. Commun., Vol. 48, Issue 5 https://doi.org/10.1039/C1CC15599G	journal	January 2012
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Rappe, A. K.; Casewit, C. J.; Colwell, K. S. Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035 https://doi.org/10.1021/ja00051a040	journal	December 1992
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
DREIDING: a generic force field for molecular simulations Mayo, Stephen L.; Olafson, Barry D.; Goddard, William A. The Journal of Physical Chemistry, Vol. 94, Issue 26, p. 8897-8909 https://doi.org/10.1021/j100389a010	journal	December 1990
Using molecular simulation to characterise metal–organic frameworks for adsorption applications Düren, Tina; Bae, Youn-Sang; Snurr, Randall Q. Chemical Society Reviews, Vol. 38, Issue 5, p. 1237-1247 https://doi.org/10.1039/b803498m	journal	January 2009
Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional Campañá, Carlos; Mussard, Bastien; Woo, Tom K. Journal of Chemical Theory and Computation, Vol. 5, Issue 10 https://doi.org/10.1021/ct9003405	journal	August 2009
Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis Breneman, Curt M.; Wiberg, Kenneth B. Journal of Computational Chemistry, Vol. 11, Issue 3 https://doi.org/10.1002/jcc.540110311	journal	April 1990
An Ab Initio Force Field for Predicting Hydrogen Storage in IRMOF Materials Fu, Jia; Sun, Huai The Journal of Physical Chemistry C, Vol. 113, Issue 52 https://doi.org/10.1021/jp907921q	journal	November 2009
Die Berechnung optischer und elektrostatischer Gitterpotentiale Ewald, P. P. Annalen der Physik, Vol. 369, Issue 3 https://doi.org/10.1002/andp.19213690304	journal	January 1921
From Molecules to Materials: Computational Design of N-Containing Porous Aromatic Frameworks for CO ₂ Capture Li, Wenliang; Shi, Haijie; Zhang, Jingping ChemPhysChem, Vol. 15, Issue 9 https://doi.org/10.1002/cphc.201400064	journal	June 2014
Ab initio Study of the Interactions between CO ₂ and N-Containing Organic Heterocycles Vogiatzis, Konstantinos D.; Mavrandonakis, Andreas; Klopper, Wim ChemPhysChem, Vol. 10, Issue 2 https://doi.org/10.1002/cphc.200800583	journal	February 2009
Polymer nanosieve membranes for CO₂-capture applications Du, Naiying; Park, Ho Bum; Robertson, Gilles P. Nature Materials, Vol. 10, Issue 5, p. 372-375 https://doi.org/10.1038/nmat2989	journal	April 2011
Computational structure characterisation tools in application to ordered and disordered porous materials Sarkisov, Lev; Harrison, Alex Molecular Simulation, Vol. 37, Issue 15 https://doi.org/10.1080/08927022.2011.592832	journal	December 2011
N-Doped Polypyrrole-Based Porous Carbons for CO ₂ Capture Sevilla, Marta; Valle-Vigón, Patricia; Fuertes, Antonio B. Advanced Functional Materials, Vol. 21, Issue 14 https://doi.org/10.1002/adfm.201100291	journal	May 2011
Pyrene-directed growth of nanoporous benzimidazole-linked nanofibers and their application to selective CO2 capture and separation Rabbani, Mohammad Gulam; Sekizkardes, Ali Kemal; El-Kadri, Oussama M. Journal of Materials Chemistry, Vol. 22, Issue 48 https://doi.org/10.1039/c2jm34922a	journal	January 2012

Cited By (3)

The synergistic effect of oxygen-containing functional groups on CO ₂ adsorption by the glucose–potassium citrate-derived activated carbon Liu, Baogen; Li, Haoyang; Ma, Xianchen RSC Advances, Vol. 8, Issue 68 https://doi.org/10.1039/c8ra05523h	journal	January 2018
Performance of Mixed Matrix Membranes Containing Porous Two-Dimensional (2D) and Three-Dimensional (3D) Fillers for CO2 Separation: A Review Ahmadi, Mahdi; Janakiram, Saravanan; Dai, Zhongde Membranes, Vol. 8, Issue 3 https://doi.org/10.3390/membranes8030050	journal	July 2018
On the Gas Storage Properties of 3D Porous Carbons Derived from Hyper-Crosslinked Polymers Gatti, Giorgio; Errahali, Mina; Tei, Lorenzo Polymers, Vol. 11, Issue 4 https://doi.org/10.3390/polym11040588	journal	April 2019

Similar Records

Functionalizing Porous Aromatic Frameworks with Polar Organic Groups for High-Capacity and Selective CO₂ Separation: A Molecular Simulation Study

Journal Article · Fri Feb 25 00:00:00 EST 2011 · Langmuir · OSTI ID:1286837

Babarao, Ravichandar; Dai, Sheng; Jiang, De-en

Molecular Simulation of Capture of Sulfur-Containing Gases by Porous Aromatic Frameworks

Journal Article · Fri Jul 27 00:00:00 EDT 2018 · Journal of Physical Chemistry. C · OSTI ID:1286837

Zhang, Difan; Jing, Xiaofei; Sholl, David S.; +1 more

Molecular simulations of H₂ adsorption in metal-porphyrin frameworks: A potential new material evaluation

Journal Article · Wed Oct 19 00:00:00 EDT 2011 · Journal of Renewable and Sustainable Energy · OSTI ID:1286837

Xiong, Ruichang; Keffer, David J.

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CO2 capture
Porous material
Material design
Nitrogen-doping
Molecular simulation

Title: Nitrogen-doped porous aromatic frameworks for enhanced CO2 adsorption

Citation Formats

References (32)

Cited By (3)

Similar Records

Related Subjects

Title: Nitrogen-doped porous aromatic frameworks for enhanced CO₂ adsorption