CO2 adsorption thermodynamics over N-substituted/grafted graphanes: A DFT study

Langmuir

Volumn 30, Issue 7, 2014, Pages 1837-1844

  Xiao, Jing ^a   Sitamraju, Siddarth ^b   Janik, Michael J ^b,c  

^a SOUTH CHINA UNIVERSITY OF TECHNOLOGY   (China)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

^c The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84894671100     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la4048837     Document Type: Article

References (49)

1. 2 Capture Adv. Funct. Mater. 2011, 21, 2781-2787
2. Dawson, R.; Stockel, E.; Holst, J. R.; Adams, D. J.; Cooper, A. I. Microporous Organic Polymers for Carbon Dioxide Capture Energy Environ. Sci. 2011, 4, 4239-4245
3. 2 Separation Nature 2013, 495, 80-84
4. 2 Capture Energy Fuels 2013, 27, 1538-46
5. 2 Sorption over "Molecular Basket" Sorbent Consisting of Polyethylenimine-Modified Mesoporous Molecular Sieve J. Phys. Chem. C 2009, 113, 7260-7268
6. 2 for Sustainable Development Involving Energy, Catalysis, Adsorption and Chemical Processing Catal. Today 2006, 115, 2-32
7. 2 Capture Ind. Eng. Chem. Res. 2012, 51, 3048-3057
8. 2 Capture from Flue Gas: Characterization and Sorption Properties Microporous Mesoporous Mater. 2013, 169, 103-111
9. 2 Capture Energy Fuels 2002, 16, 1463-1469
10. Wang, W. L.; Xiao, J.; Ding, J.; Wang, X. X.; Song, C. S. Development of a New Clay Supported Polyethylenimine Composite for Carbon Dioxide Capture Appl. Energy 2014, 113, 334-41
11. 2(dobpdc) J. Am. Chem. Soc. 2012, 134, 7056-7065
12. 2 Capture and Supercapacitors Adv. Funct. Mater. 2013, 23, 2322-2328
13. 2O J. Phys. Chem. C 2012, 116, 14461-14470
14. Foley, N. J.; Thomas, K. M.; Forshaw, P. L.; Stanton, D.; Norman, P. R. Kinetics of Water Vapor Adsorption on Activated Carbon Langmuir 1997, 13, 2083-2089
15. Zhou, A. N.; Ma, X. L.; Song, C. S. Liquid-phase Adsorption of Multi-ring Thiophenic Sulfur Compounds on Carbon Materials with Different Surface Properties J. Phys. Chem. B 2006, 110, 4699-4707
16. Xiao, J.; Wu, L.; Wu, Y.; Liu, B.; Dai, L.; Li, Z.; Xia, Q.; Xi, H. Effect of Gasoline Composition on Oxidative Desulfurization Using a Phosphotungstic Acid/activated Carbon Catalyst with Hydrogen Peroxide Appl. Energy 2014, 113, 78-85
17. Savchienko, A. Transforming Graphene Science 2009, 323, 589-590
18. Elias, D. C.; Nair, R. R.; Mohiuddin, T. M. G.; Morozov, S. V.; Blake, P.; Halsall, M. P.; Ferrari, A. C.; Boukhvalov, D. W.; Katsnelson, M. I.; Geim, A. K.; Novoselov, K. S. Control of Graphene's Properties by Reversible Hydrogenation: Evidence for Graphane Science 2009, 323, 610-613
19. Sofo, J. O.; Chaudhari, A. S.; Barber, G. D. Graphane: a Two-Dimensional Hydrocarbon Phys. Rev. B 2007, 75, 153401-1-153401-4
20. Sofo, J. O.; Suarez, A. M.; Usaj, G.; Cornaglia, P. S.; Hernandez-Nieves, A. D.; Balseiro, C. A. Electrical Control of the Chemical Bonding of Fluorine on Graphene Phys. Rev. B 2011, 83, 81411-81414
21. Dai, J.; Yuan, J.; Giannozzi, P. Gas Adsorption on Graphene Doped with B, N, Al, and S: a Theoretical Study Appl. Phys. Lett. 2009, 95, 232105
22. Neeley, W. L.; Henderson, P. T.; Essigmann, J. M. Efficient Synthesis of DNA Containing the Guanine Oxidation-Nitration Product 5-Guanidino-4- nitroimidazole: Generation by a Postsynthetic Substitition Reaction Org. Lett. 2004, 6, 245-248
23. 2 Adsorption by an Activated Nitrogen Doped Graphene/Polyaniline Material Nanotechnology 2013, 24, 235703-1-235703-8
24. Yu, T.; Cristiano, R.; Weiss, R. G. From Simple, Neutral Triatomic Molecules to Complex Chemistry Chem. Soc. Rev. 2010, 39, 1435-1447
25. Kresse, G.; Furthmuller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
26. Kresse, G.; Furthmuller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
27. Kresse, G.; Hafner, J. Ab-Initio Molecular-Dynamics for Open-Shell Transition-Metals Phys. Rev. B 1993, 48, 13115-13118
28. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
29. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Atoms, Molecules, Solids, and Surfaces-Applications of the Generalized Gradient Approximation for Exchange and Correlation Phys. Rev. B 1992, 46, 6671-6687
30. Monkhorst, H. J.; Pack, J. D. On Special Points for Brillouin Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
31. Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
32. 2 Removal from Gases Ind. Eng. Chem. Fundam. 1983, 22, 239-49
33. 2 Capture over Amine-Functionalized MCM-22, MCM-36 and ITQ-2 Fuel 2012, 97, 435-442
34. 2 Capturer Derived from As-synthesized MCM-41 Modified with Amine Chem.-Eur. J. 2008, 14, 3442-3451
35. 2 ChemSusChem 2010, 3, 931-938
36. Heldebrant, D. J.; Jessop, P. G.; Thomas, C. A.; Eckert, C. A.; Liotta, C. L. The Reaction of 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) with Carbon Dioxide J. Org. Chem. 2005, 70, 5335-5338
37. Little, R. J.; Wan Swaaij, W. P. M.; Versteeg, G. F. Kinetics of Carbon Dioxide with Tertiary Amines in Aqueous Solution AIChE J. 1990, 36, 1633-1640
38. Hlavacek, W. S.; Posner, R. G.; Perelson, A. S. Steric Effects on Multivalent Ligand-Receptor Binding: Exclusion of Ligand Sites by Bound Cell Surface Receptors Biophys. J. 1999, 76, 3031-3043
39. 2 Uptake Rate, and Adsorption Mechanism Energy Environ. Sci. 2014, 10.1039/C3EE42328J
40. 2 Solubility at High Temperature in Aqueous Amines Energy Proc. 2011, 4, 117-124
41. Kim, Y. E.; Lim, J. A.; Jeong, S. K.; Yoon, Y. I.; Bae, S. T.; Nam, S. C. Comparison of Carbon Dioxide Absorption in Aqueous MEA, DEA, TEA, and AMP Solutions Bull. Korean Chem. Soc. 2013, 34, 783-787
42. Alessandro, D. M.; Smit, B.; Long, J. R. Carbon Dioxide Capture: Prospects for New Materials Angew. Chem., Int. Ed. 2010, 49, 6058-6082
43. 2 in the Absence of Catalyst and Solvent Green Chem. 2010, 12, 1811-1816
44. Waldman, T. E.; McGhee, W. D. Isocyanates from Primary Amines and Carbon Dioxide: 'Dehydration' of Carbamate Anions J. Chem. Soc., Chem. Commun. 1994, 957-958
45. 2 Capture in Amine-Functionalized MCM-41 by Molecular Simulation J. Phys. Chem. C 2011, 116, 3017-3024
46. 2 Capture Properties of Alkaline Earth Metal Oxides and Hydroxides: a Combined Density Functional Theory and Lattice Phonon Dynamics Study J. Chem. Phys. 2010, 133, 074508-1-074508-11
47. 2 Adsorption Properties in Zeolites Using Force Fields Derived from Periodic Dispersion-Corrected DFT Calculations J. Phys. Chem. C 2012, 116, 10692-10701
48. 2 Capture Phys. Chem. Chem. Phys. 2012, 14, 13163-13170
49. 2 and the Acetate Ion J. Phys. Chem. A 2012, 116, 11643-11650