A first principles study of gas adsorption on charged Cu-BTC

Computational and Theoretical Chemistry

Volumn 976, Issue 1-3, 2011, Pages 153-160

  Zhou, Chenggang ^a   Cao, Lujie ^b   Wei, Shihao ^c   Zhang, Qiuju ^b   Chen, Liang ^b  

^a CHINA UNIVERSITY OF GEOSCIENCES   (China)

^b NINGBO INSTITUTE OF MATERIALS TECHNOLOGY AND ENGINEERING   (China)

^c NINGBO UNIVERSITY   (China)

Author keywords

Charge effect; DFT; Gas adsorption; Metal organic frameworks; Open metal site

Indexed keywords

EID: 84555197177     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2011.08.018     Document Type: Article

References (49)

1. Zhou W., Yildirim T. Nature and tunability of enhanced hydrogen binding in metal-organic frameworks with exposed transition metal sites. J. Phys. Chem. C 2008, 112:8132-8135.
2. Cha M.H., Nguyen M.C., Lee Y.L., Im J., Ihm J. Iron-decorated, functionalized metal organic framework for high-capacity hydrogen storage: first-principles calculations. J. Phys. Chem. C 2010, 114:14276-14280.
3. 4 in cation-exchanged clinoptilolite. J. Phys. Chem. B 2001, 105:1313-1319.
4. 2 storage and separation: a molecular simulation study. Langmuir 2010, 26:11196-11203.
5. Britt D., Furukawa H., Wang B., Glover T.G., Yaghi O.M. Highly efficient separation of carbon dioxide by a metal-organic framework replete with open metal sites. Proc. Natl. Acad. Sci. USA 2009, 106:20637-20640.
6. 2: an effective activation procedure. J. Phys. Chem. C 2007, 111:9305-9313.
7. 2 in prototypical metal-organic frameworks: a combined neutron diffraction and first-principles study. J. Phys. Chem. Lett. 2010, 1:1946-1951.
8. Furukawa H., Ko N., Go Y.B., Aratani N., Choi S.B., Choi E., Yazaydin A.O., Snurr R.Q., O'Keeffe M., Kim J., Yaghi O.M. Ultrahigh porosity in metal-organic frameworks. Science 2010, 329:424-428.
9. 2: a spatially periodic density functional theory study. J. Chem. Phys. 2010, 133:094509.
10. 2 on Mg-MOF-74. J. Phys. Chem. C 2010, 114:11185-11191.
11. Liu D.H., Zhong C.L. Characterization of Lewis acid sites in metal-organic frameworks using density functional theory. J. Phys. Chem. Lett. 2010, 1:97-101.
12. 4. Phys. Chem. Chem. Phys. 2009, 11:9811-9822.
13. Brown C.M., Liu Y., Yildirim T., Peterson V.K., Kepert C.J. Hydrogen adsorption in HKUST-1: a combined inelastic neutron scattering and first-principles study. Nanotechnology 2009, 20:204025.
14. 2 adsorption in isostructural metal-organic frameworks with open metal sites: strong dependence of the binding strength on metal ions. J. Am. Chem. Soc. 2008, 130:15268-15269.
15. Dinca M., Long J.R. Hydrogen storage in microporous metal-organic frameworks with exposed metal sites. Angew. Chem. Int. Ed. 2008, 47:6766-6779.
16. 2 (BTC=benzene-1,3,5-tricarboxylate). Chem. Eur. J. 2006, 12:7353-7363.
17. 3(n). Science 1999, 283:1148-1150.
18. 2 adsorption and diffusion in CuBTC. Mol. Simul. 2009, 35:60-69.
19. Bae Y.S., Snurr R.Q. Molecular simulations of very high pressure hydrogen storage using metal-organic frameworks. Microporous Mesoporous Mater. 2010, 135:178-186.
20. 2 selectivity in a metal-organic framework by cavity modification. J. Mater. Chem. 2009, 19:2131-2134.
21. 4 mixture in metal-exposed, catenated, and charged metal-organic frameworks. Langmuir 2009, 25:6590.
22. 3+ ion decoration on hydrogen adsorption of metal-organic framework-5. Int. J. Hydrogen Energy 2010, 35:12846-12857.
23. Rowsell J.L.C., Yaghi O.M. Strategies for hydrogen storage in metal-organic frameworks. Angew. Chem. Int. Ed. 2005, 44:4670-4679.
24. Cheng X., Shi Z., Glass N., Zhang L., Zhang J.J., Song D.T., Liu Z.S., Wang H.J., Shen J. A review of PEM hydrogen fuel cell contamination: impacts, mechanisms, and mitigation. J. Power Sources 2007, 165:739-756.
25. Baschuk J.J., Li X.G. Modelling CO poisoning and O-2 bleeding in APEM fuel cell anode. Int. J. Energy Res. 2003, 27:1095-1116.
26. Chen L., Chen B., Zhou C., Wu J., Forrey R.C., Cheng H. Influence of CO poisoning on hydrogen chemisorption onto a Pt-6 cluster. J. Phys. Chem. C 2008, 112:13937-13942.
27. 2 on MOF-5, MOF-177, and zeolite 5A. Environ. Sci. Technol. 2010, 44:1820-1826.
28. Kresse G., Hafner J. Ab-initio molecular-dynamics for open-shell transition-metals. Phys. Rev. B 1993, 48:13115-13118.
29. Kresse G., Hafner J. Norm-conserving and ultrasoft pseudopotentials for first-row and transition-elements. J. Phys.: Condens. Matter 1994, 6:8245-8257.
30. 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.
31. Blöchl P.E. Projector augmented-wave method. Phys. Rev. B 1994, 50:17953-17979.
32. Langreth D.C., Perdew J.P. Theory of nonuniform electronic systems 1. Analysis of the gradient approximation and a generalization that works. Phys. Rev. B 1980, 21:5469-5493.
33. Langreth D.C., Mehl M.J. Beyond the local-density approximaion in calculations of ground state electronic properties. Phys. Rev. B 1983, 28:1809-1834.
34. Perdew J.P. Density-functional approximation for the correlation-energy of the inhomogeneous electron gas. Phys. Rev. B 1986, 33:8822-8824.
35. Perdew J.P., Yue W. Accurate and simple density functional for the electronic exchange energy - generalized gradient approximation. Phys. Rev. B 1986, 33:8800-8802.
36. Sun G.Y., Kurti J., Rajczy P., Kertesz M., Hafner J., Kresse G. Performance of the Vienna Ab initio simulation package (VASP) in chemical applications. J. Mol. Struct. - THEOCHEM 2003, 624:37-45.
37. Kohn W., Sham L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 1965, 140:1133-1138.
38. Tang W., Sanville E., Henkelman G. A grid-based bader analysis algorithm without lattice bias. J. Phys.: Condens. Matter 2009, 21:084204.
39. Sanville E., Kenny S.D., Smith R., Henkelman G. Improved grid-based algorithm for Bader charge allocation. J. Comput. Chem. 2007, 28:899-908.
40. Henkelman G., Arnaldsson A., Jonsson H. A fast and robust algorithm for Bader decomposition of charge density. Comput. Mater. Sci. 2006, 36:354-360.
41. Frisch M.J., et al. Gaussian 09, Revision A.1 2009, Gaussian, Inc., Wallingford, CT.
42. Foresman J.B., Frisch E. Exploring Chemistry with Electronic Structure Methods 1996, Gaussian, Inc., PA.
43. Wada K., Pamplin C.B., Legzdins P., Patrick B.O., Tsyba I., Bau R. Intermolecular activation of hydrocarbon CH bonds under ambient conditions by 16-electron neopentylidene and benzyne complexes of molybdenum. J. Am. Chem. Soc. 2003, 125:7035-7048.
44. Foguet-Albiol D., O'Brien T.A., Wernsdorfer W., Moulton B., Zaworotko M.J., Abboud K.A., Christou G. DFT computational rationalization of an unusual spin ground state in an Mn-12 single-molecule magnet with a low-symmetry loop structure. Angew. Chem. Int. Ed. 2005, 44:897-901.
45. Bader R.F.W. Atoms in Molecules: a Quantum Theory 1990, Oxford University Press, New York.
46. Blyholde G. Infrared spectra and bonding of CO adsorbed on Fe. J. Chem. Phys. 1966, 44:3134-3136.
47. Liu D.H., Zheng C.C., Yang Q.Y., Zhong C.L. Understanding the adsorption and diffusion of carbon dioxide in zeolitic imidazolate frameworks: a molecular simulation study. J. Phys. Chem. C 2009, 113:5004-5009.
48. Rankin R.B., Liu J.C., Kulkarni A.D., Johnson J.K. Adsorption and diffusion of light gases in ZIF-68 and ZIF-70: a simulation study. J. Phys. Chem. C 2009, 113:16906-16914.
49. 4 adsorption and separation in ZIF-78 and ZIF-79. Mol. Simul. 2011, 10.1080/08927022.2011.583648.