Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation

Journal of Chemical Physics

Volumn 138, Issue 3, 2013, Pages

  Huang, Liangliang ^a   Bandosz, Teresa ^b   Joshi, Kaushik L ^c   Van Duin, Adri C T ^c   Gubbins, Keith E ^a  

^a North Carolina State University   (United States)

^b CITY COLLEGE OF NEW YORK   (United States)

^c PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA CONCENTRATIONS; AMMONIA/WATER; COPPER SITES; CRITICAL VALUE; DIMER STRUCTURE; METAL ORGANIC FRAMEWORK; MICROPORES; MOLECULAR DYNAMICS SIMULATIONS; REACTIVE ADSORPTION; STRONG INTERACTION; TEMPERATURE INCREASE; WATER CONCENTRATIONS; WATER MOLECULE;

AMMONIA; CHEMISORPTION; COPPER; CRYSTALLINE MATERIALS; DIMERS; GAS ADSORPTION; MOLECULAR DYNAMICS;

MOLECULES;

AMMONIA; COPPER; ORGANOMETALLIC COMPOUND; WATER;

ADSORPTION; ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; SURFACE PROPERTY;

ADSORPTION; AMMONIA; COPPER; MOLECULAR DYNAMICS SIMULATION; ORGANOMETALLIC COMPOUNDS; SURFACE PROPERTIES; WATER;

MLCS; MLOWN;

EID: 84872790508     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4774332     Document Type: Article

References (45)

1. O. M. Yaghi, G. M. Li, and H. L. Li, Nature (London) 378 (6558), 703 (1995); 10.1038/378703a0
2. O. M. Yaghi, M. O'Keeffe, N. W. Ockwig, H. K. Chae, M. Eddaoudi, and J. Kim, Nature (London) 423 (6941), 705 (2003). 10.1038/nature01650
3. J. L. C. Rowsell, E. C. Spencer, J. Eckert, J. A. K. Howard, and O. M. Yaghi, Science 309 (5739), 1350 (2005). 10.1126/science.1113247
4. C. Serre, C. Mellot-Draznieks, S. Surble, N. Audebrand, Y. Filinchuk, and G. Ferey, Science 315 (5820), 1828 (2007). 10.1126/science.1137975
5. M. Ranocchiari and J. A. van Bokhoven, Phys. Chem. Chem. Phys. 13 (14), 6388 (2011); 10.1039/c0cp02394a
6. A. Phan, A. U. Czaja, F. Gandara, C. B. Knobler, and O. M. Yaghi, Inorg. Chem. 50 (16), 7388 (2011); 10.1021/ic201396m
7. D. Farrusseng, S. Aguado, and C. Pinel, Angew. Chem., Int. Ed. 48 (41), 7502 (2009). 10.1002/anie.200806063
8. L. E. Kreno, J. T. Hupp, and R. P. Van Duyne, Anal. Chem. 82 (19), 8042 (2010); 10.1021/ac102127p
9. R. Q. Snurr, J. T. Hupp, and S. T. Nguyen, AIChE J. 50 (6), 1090 (2004); 10.1002/aic.10101
10. D. Britt, D. Tranchemontagne, and O. M. Yaghi, Proc. Natl. Acad. Sci.U.S.A. 105 (33), 11623 (2008). 10.1073/pnas.0804900105
11. C. Petit, B. Mendoza, and T. J. Bandosz, ChemPhysChem 11 (17), 3678 (2010). 10.1002/cphc.201000689
12. C. Petit, B. Mendoza, and T. J. Bandosz, Langmuir 26 (19), 15302 (2010). 10.1021/la1021092
13. C. Petit, L. L. Huang, J. Jagiello, J. Kenvin, K. E. Gubbins, and T. J. Bandosz, Langmuir 27 (21), 13043 (2011). 10.1021/la202924y
14. J. R. Karra and K. S. Walton, J. Phys. Chem. C 114 (37), 15735 (2010); 10.1021/jp105519h
15. B. Liu, C. Y. Sun, and G. J. Chen, Chem. Eng. Sci. 66 (13), 3012 (2011); 10.1016/j.ces.2011.04.004
16. E. Atci, I. Erucar, and S. Keskin, J. Phys. Chem. C 115 (14), 6833 (2011); 10.1021/jp200429x
17. H. C. Guo, F. Shi, Z. F. Ma, and X. Q. Liu, J. Phys. Chem. C 114 (28), 12158 (2010); 10.1021/jp908978q
18. J. J. Gutierrez-Sevillano, A. Caro-Perez, D. Dubbeldam, and S. Calero, Phys. Chem. Chem. Phys. 13 (45), 20453 (2011). 10.1039/c1cp21761e
19. F. X. Coudert, C. Mellot-Draznieks, A. H. Fuchs, and A. Boutin, J. Am. Chem. Soc. 131 (32), 11329 (2009); 10.1021/ja904123f
20. K. W. Chapman, G. J. Halder, and P. J. Chupas, J. Am. Chem. Soc. 131 (48), 17546 (2009). 10.1021/ja908415z
21. M. D. Allendorf, R. J. T. Houk, L. Andruszkiewicz, A. A. Talin, J. Pikarsky, A. Choudhury, K. A. Gall, and P. J. Hesketh, J. Am. Chem. Soc. 130 (44), 14404 (2008). 10.1021/ja805235k
22. F.-X. Coudert, A. Boutin, M. Jeffroy, C. Mellot-Draznieks, and A. H. Fuchs, Chem. Phys. Chem. 12 (2), 247 (2011). 10.1002/cphc.201000590
23. K. Schlichte, T. Kratzke, and S. Kaskel, Microporous Mesoporous Mater. 73 (1-2), 81 (2004). 10.1016/j.micromeso.2003.12.027
24. A. C. T. van Duin, S. Dasgupta, F. Lorant, and W. A. Goddard, J. Phys. Chem. A 105 (41), 9396 (2001). 10.1021/jp004368u
25. K. Chenoweth, A. C. T. van Duin, and W. A. Goddard III, J. Phys. Chem. A 112 (5), 1040 (2008); 10.1021/jp709896w
26. J. E. Mueller, A. C. T. van Duin, and W. A. Goddard III, J. Phys. Chem. C 114 (12), 5675 (2010). 10.1021/jp9089003
27. M. R. Weismiller, A. C. T. van Duin, J. Lee, and R. A. Yetter, J. Phys. Chem. A 114 (17), 5485 (2010); 10.1021/jp100136c
28. S. P. Han, A. C. T. van Duin, W. A. Goddard III, and A. Strachan, J. Phys. Chem. B 115 (20), 6534 (2011). 10.1021/jp1104054
29. T. T. Jarvi, A. Kuronen, M. Hakala, K. Nordlund, A. C. T. van Duin, W. A. Goddard III, and T. Jacob, Eur. Phys. J. B 66 (1), 75 (2008); 10.1140/epjb/e2008-00378-3
30. M. R. LaBrosse, J. K. Johnson, and A. C. T. van Duin, J. Phys. Chem. A 114 (18), 5855 (2010); 10.1021/jp911867r
31. J. E. Mueller, A. C. T. van Duin, and W. A. Goddard III, J. Phys. Chem. C 114 (11), 4939 (2010). 10.1021/jp9035056
32. K. Joshi, A. C. T. van Duin, and T. Jacob, J. Mater. Chem. 20 (46), 10431 (2010). 10.1039/c0jm01556c
33. A. C. T. van Duin, V. S. Bryantsev, M. S. Diallo, W. A. Goddard, O. Rahaman, D. J. Doren, D. Raymand, and K. Hermansson, J. Phys. Chem. A 114 (35), 9507 (2010). 10.1021/jp102272z
34. O. Rahaman, A. C. T. van Duin, W. A. Goddard, and D. J. Doren, J. Phys. Chem. B 115 (2), 249 (2011). 10.1021/jp108642r
35. L. L. Huang, K. L. Joshi, A. C. T. van Duin, T. J. Bandosz, and K. E. Gubbins, Phys. Chem. Chem. Phys. 14 (32), 11327 (2012). 10.1039/c2cp41511a
36. See supplementary material at http://dx.doi.org/10.1063/1.4774332 E-JCPSA6-138-022303 for the full set of ReaxFF parameters used in the calculations.
37. O. Rahaman, A. C. T. van Duin, V. S. Bryantsev, J. E. Mueller, S. D. Solares, W. A. Goddard III, and D. J. Doren, J. Phys. Chem. A 114 (10), 3556 (2010). 10.1021/jp9090415
38. L. Zhang and J. I. Siepmann, Collect. Czech. Chem. Commun. 75 (5), 577 (2010). 10.1135/cccc2009540
39. I. D. Williams, S. S. Y. Chui, S. M. F. Lo, J. P. H. Charmant, and A. G. Orpen, Science 283 (5405), 1148 (1999). 10.1126/science.283.5405.1148
40. F. Gul-E-Noor, B. Jee, A. Poeppl, M. Hartmann, D. Himsl, and M. Bertmer, Phys. Chem. Chem. Phys. 13 (17), 7783 (2011). 10.1039/c0cp02848g
41. M. Schlesinger, S. Schulze, M. Hietschold, and M. Mehring, Microporous Mesoporous Mater. 132 (1-2), 121 (2010). 10.1016/j.micromeso.2010.02.008
42. P. Kusgens, M. Rose, I. Senkovska, H. Frode, A. Henschel, S. Siegle, and S. Kaskel, Microporous Mesoporous Mater. 120 (3), 325 (2009); 10.1016/j.micromeso.2008.11.020
43. J. Liu, Y. Wang, A. I. Benin, P. Jakubczak, R. R. Willis, and M. D. LeVan, Langmuir 26 (17), 14301 (2010). 10.1021/la102359q
44. A. Martin-Calvo, E. Garcia-Perez, A. Garcia-Sanchez, R. Bueno-Perez, S. Hamad, and S. Calero, Phys. Chem. Chem. Phys. 13 (23), 11165 (2011). 10.1039/c1cp20168a
45. G. W. Peterson, G. W. Wagner, A. Balboa, J. Mahle, T. Sewell, and C. J. Karwacki, J. Phys. Chem. C 113 (31), 13906 (2009). 10.1021/jp902736z