Efficient determination of accurate force fields for porous materials using ab initio total energy calculations

Journal of Physical Chemistry C

Volumn 118, Issue 5, 2014, Pages 2693-2701

  Kim, Jihan ^a   Lin, Li Chiang ^b   Lee, Kyuho ^b,c   Neaton, Jeffrey B ^c   Smit, Berend ^b,c  

^a Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO TOTAL ENERGY; ADSORPTION PROPERTIES; CLASSICAL FORCE FIELDS; COMPUTATIONAL COSTS; GRAND CANONICAL MONTE CARLO SIMULATION; METAL ORGANIC FRAMEWORK; QUANTUM-MECHANICAL CALCULATION; SINGLE-POINT ENERGY;

ADSORPTION; CARBON DIOXIDE; CRYSTALLINE MATERIALS; JAVA PROGRAMMING LANGUAGE; MONTE CARLO METHODS; POROUS MATERIALS; QUANTUM THEORY;

CALCULATIONS;

EID: 84893862848     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp412368m     Document Type: Article

References (40)

1. Rosi, N. L.; Eckert, J.; Eddaoudi, M.; Vodak, D. T.; Kim, J.; O'Keeffe, M.; Yaghi, O. M. Hydrogen storage in microporous metal-organic frameworks Science 2003, 300, 1127-1129 (Pubitemid 36583092)
2. Eddaoudi, M.; Kim, J.; Rosi, N.; Vodak, D.; Wachter, J.; O'Keeffe, M.; Yaghi, O. M. Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage Science 2002, 295, 469-472 (Pubitemid 34101630)
3. Seo, J. S.; Whang, D.; Lee, H.; Jun, S.; Oh, J.; Jeon, Y.; Kim, K. A homochiral metal-organic porous material for enantioselective separation and catalysis Nature 2000, 404, 982-986 (Pubitemid 30243589)
4. D'Alessandro, D. M.; Smit, B.; Long, J. R. Carbon dioxide capture: prospects for new materials Angew. Chem., Int. Ed. 2010, 49, 6058-6082
5. Sumida, K.; Rogow, D. L.; Mason, J. A.; McDonald, T. M.; Bloch, E. D.; Herm, Z. R.; Bae, T.-H.; Long, J. R. Long Carbon dioxide capture in metal-organic frameworks Chem. Rev. 2012, 112, 724-781
6. Getman, R. B.; Bae, Y.-S.; Wilmer, C. E.; Snurr, R. Q. Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks Chem. Rev. 2011, 112, 703-723
7. Li, J.-R.; Sculley, J.; Zhou, H.-C. Metal-organic frameworks for separations Chem. Rev. 2011, 112, 869-932
8. Wilmer, C. E.; Leaf, M.; Lee, C. Y.; Farha, O. K.; Hauser, B. G.; Hupp, J. T.; Snurr, R. Q. Large-scale screening of hypothetical metal-organic frameworks Nat. Chem. 2012, 4, 83-89
9. Keskin, S.; Sholl, D. S. Efficient methods for screening of metal organic framework membranes for gas separations using atomically detailed models Langmuir 2009, 25, 11786-11795
10. Lin, L.-C.; Berger, A.; Martin, R.; Kim, J.; Swisher, J.; Jariwala, K.; Rycroft, C.; Bhown, A.; Deem, M.; Haranczyk, M.; Smit, B. In silico screening of carbon-capture materials Nat. Mater. 2012, 11, 633-641
11. Krishna, R.; Van Baten, J. M. In silico screening of metal-organic frameworks in separation applications Phys. Chem. Chem. Phys. 2011, 13, 10593-10616
12. 2 adsorption in aluminosilicate zeolites for postcombustion carbon dioxide capture J. Am. Chem. Soc. 2012, 134, 18940-18943
13. First, E. L.; Gounaris, C. E.; Wei, J.; Floudas, C. A. Computational characterization of zeolite porous networks: an automated approach Phys. Chem. Chem. Phys. 2011, 13, 17339-17358
14. Kim, J.; Maiti, A.; Lin, L.-C.; Stolaroff, J. K.; Smit, B.; Aines, R. D. New materials for methane capture from dilute and medium-concentration sources Nat. Commun. 2013, 4, 1694
15. 2 adsorption properties in zeolites using force fields derived from periodic dispersion-corrected DFT calculations J. Phys. Chem. C 2012, 116, 10692-10701
16. 2 adsorption in Na-exchanged cationic zeolites Phys. Chem. Chem. Phys. 2013, 15, 12882-12894
17. 2 adsorption in zeolitic imidazolate frameworks J. Phys. Chem. C 2012, 116, 1892-1903
18. 2 uptake simulations in MOFs and ZIFs: Development and applications for MTV-MOFs J. Phys. Chem. C 2012, 116, 20254-20261
19. Dzubak, A.; Lin, L.-C.; Kim, J.; Swisher, J. A.; Poloni, R.; Maximoff, S. N.; Smit, B.; Gagliardi, L. Ab initio carbon capture in open-site metal-organic frameworks Nat. Chem. 2012, 4, 810-816
20. Chen, L.; Morrison, C. A.; Düren, T. Improving predictions of gas adsorption in metal-organic frameworks with coordinatively unsaturated metal sites: Model potentials, ab initio parameterization, and GCMC simulations J. Phys. Chem. C 2012, 116, 18899-18909
21. Sillar, K.; Hofmann, A.; Sauer, J. Ab initio study of hydrogen adsorption in MOF-5 J. Am. Chem. Soc. 2009, 131, 4143-4150
22. n Science 1999, 283, 1148-1150
23. Millward, A. R.; Yaghi, O. M. Metal-organic frameworks with exceptionally high capacity for storage of carbon dioxide at room temperature J. Am. Chem. Soc. 2005, 127, 17998-17999 (Pubitemid 43038450)
24. Dietzel, P.; Besikiotis, V.; Blom, R. Application of metal-organic frameworks with coordinatively unsaturated metal sites in storage and separation of methane and carbon dioxide J. Mater. Chem. 2009, 19, 7362-7370
25. Grajciar, L. S.; Buldsky, O.; Nachtigall, P. Water adsorption on coordinatively unsaturated sites in CuBTC MOF J. Phys. Chem. Lett. 2010, 1, 3354-3359
26. 2 (dobpdc) J. Am. Chem. Soc. 2012, 134, 7056-7065
27. Kim, J.; Martin, R.; Rübel, O.; Haranczyk, M.; Smit, B. High-throughput characterization of porous materials using graphics processing units J. Chem. Theory Comput. 2012, 8, 1684-1693
28. Campañá, C.; Mussard, B.; Woo, T. K. Electrostatic potential derived atomic charges for periodic systems using a modified error functional J. Chem. Theory Comput. 2009, 5, 2866-2878
29. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G.; Cococcioni, M.; Dabo, I. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials J. Phys.: Condens. Matter 2009, 21, 395502
30. Mason, J. A.; Sumida, K.; Herm, Z.; Krishna, R.; Long, J. R. Evaluating metal-organic frameworks for post-combustion carbon dioxide capture via temperature swing adsorption Energy Environ. Sci. 2011, 4, 3030-3040
31. 2 dynamics in metal-organic frameworks with open metal sites Angew. Chem., Int. Ed. 2013, 52, 4410-4413
32. Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Van der Waals density functional for general geometries Phys. Rev. Lett. 2004, 92, 246401
33. Lee, K.; Murray, E. D.; Kong, L.; Lundqvist, B. I.; Langreth, D. C. Higher-accuracy van der Waals density functional Phys. Rev. B 2010, 82, 081101
34. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+ U study Phys. Rev. B 1998, 57, 1505-1509 (Pubitemid 128476772)
35. Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 1996, 54, 11169
36. Märcz, M.; Johnsen, R.; Dietzel, P.; Fjellvåg, H. The iron member of the CPO-27 coordination polymer series: Synthesis, characterization, and intriguing redox properties Microporous Mesoporous Mater. 2012, 157, 62-74
37. 4 J. Am. Chem. Soc. 2014, 136, 698-704
38. http://www.iza-structure.org/databases/, accessed August 1, 2013.
39. 4 adsorption in zeolites Adsorption 2007, 13, 469-476 (Pubitemid 350197832)
40. Willems, T.; Rycroft, C.; Kazi, M.; Meza, J.; Haranczyk, M. Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials Microporous Mesoporous Mater. 2012, 149, 134-141