Combining density functional theory and cluster expansion methods to predict H2 permeance through Pd-based binary alloy membranes

Journal of Chemical Physics

Volumn 128, Issue 14, 2008, Pages

  Semidey Flecha, Lymarie ^b   Sholl, David S ^a  

^a Georgia Institute of Technology   (United States)

^b NONE

Author keywords

[No Author keywords available]

Indexed keywords

BINARY ALLOYS; DENSITY FUNCTIONAL THEORY; DIFFUSION; GAS PERMEABILITY; HYDROGEN; SOLUBILITY;

CLUSTER EXPANSION METHODS; HYDROGEN PERMEANCE;

GAS PERMEABLE MEMBRANES;

EID: 42149086422     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2900558     Document Type: Article

References (55)

1. F. Roa, M. J. Block, and J. D. Way, Desalination 147, 411 (2002).
2. K. Komiya, Y. Shinzato, H. Yukawa, M. Morinaga, and I. Yasuda, Mater. Sci. Forum 0255-5476 475, 2497 (2005); J. Zhang, H. Xu, and W. Li, J. Membr. Sci. 227, 85 (2006).
3. L. Schlapbach and A. Züttel, Nature (London) 414, 353 (2001).
4. D. Edlund, D. Friesen, B. Johnson, and W. Pledger, Gas Sep. Purif. 8, 131 (1994).
5. B. H. Howard, R. P. Killmeyer, K. S. Rothenberger, A. V. Cugini, B. D. Morreale, R. M. Enick, and F. Bustamante, J. Membr. Sci. 241, 207 (2004).
6. B. D. Morreale, M. V. Ciocco, R. M. Enick, D. I. Morsi, B. H. Howard, A. V. Cugini, and K. S. Rothenberger, J. Membr. Sci. 212, 87 (2003).
7. C. Su, T. Jin, K. Kuraoka, Y. Matsumara, and T. Yazawa, Ind. Eng. Chem. Res. 44, 3053 (2005).
8. D. S. Sholl and Y. H. Ma, MRS Bull. 0883-7694 31, 770 (2006); S. Uemiya, W. Kato, A. Uyama, M. Kajiwara, T. Kojima, and E. Kikuchi, Sep. Purif. Technol. 1383-5866 22-23, 309 (2001); J. W. Phair and R. Donelson, Ind. Eng. Chem. Res. 45, 5637 (2006).
9. F. Roa and J. D. Way, Ind. Eng. Chem. Res. 42, 5827 (2003); W. T. Shmayda, LLE Rev. 91, 125 (2002).
10. T. L. Ward and T. Dao, J. Membr. Sci. 153, 211 (1999).
11. X. Ke and G. J. Kramer, Phys. Rev. B 66, 184304 (2002).
12. P. Kamakoti and D. S. Sholl, J. Membr. Sci. 225, 145 (2003).
13. S. N. Paglieri and J. D. Way, Sep. Purif. Methods 31, 1 (2002).
14. D. S. Sholl, J. Alloys Compd. 446, 462 (2007).
15. S. V. Alapati, J. K. Johnson, and D. S. Sholl, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b617927d 9, 1438 (2007); D. E. Jiang and E. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.70.064102 70, 064102 (2004); B. Bhatia and D. S. Sholl, J. Chem. Phys. 0021-9606 10.1063/1.1902943 122, 204707 (2005); O. M. Løvvik and R. A. Olsen, J. Alloys Compd. 330, 332 (2002).
16. B. Bhatia and D. S. Sholl, Phys. Rev. B 72, 224302 (2005).
17. J. Greeley and M. Mavrikakis, Surf. Sci. 540, 215 (2003).
18. P. Kamakoti and D. S. Sholl, Phys. Rev. B 71, 014301 (2005).
19. P. Kamakoti, B. D. Morreale, M. V. Ciocco, B. H. Howard, R. P. Killmeyer, A. V. Cugini, and D. S. Sholl, Science 307, 569 (2005).
20. C. G. Sonwane, J. Wilcox, and Y. H. Ma, J. Chem. Phys. 0021-9606 10.1063/1.2387166 125, 184714 (2006); C. G. Sonwane, J. Wilcox, and Y. H. Ma, J. Phys. B 110, 24549 (2006).
21. P. Kamakoti and D. S. Sholl, J. Membr. Sci. 279, 94 (2006).
22. B. D. Morreale, B. H. Howard, O. Iyoha, R. M. Enick, C. Ling, and D. S. Sholl, Ind. Eng. Chem. Res. 46, 6313 (2007).
23. M. H. F. Sluiter and Y. Kawazoe, Phys. Rev. B 0163-1829 10.1103/PhysRevB.71.212201 71, 212201 (2005); A. Seko, K. Yuge, F. Oba, A. Kuwabara, I. Tanaka, and T. Yamamoto, Phys. Rev. B 0163-1829 10.1103/PhysRevB.73.094116 73, 094116 (2006); H. Y. Geng, M. H. Sluiter, and N. X. Chen, Phys. Rev. B 0163-1829 10.1103/PhysRevB.73.012202 73, 012202 (2006); H. Y. Geng, M. H. F. Sluiter, and N. X. Chen, J. Chem. Phys. 122, 214706 (2005).
24. R. Drautz and A. Diaz-Ortiz, Phys. Rev. B 73, 224207 (2006).
25. O. M. Løvvik, Surf. Sci. 0039-6028 583, 100 (2005); D. R. Alfonso, A. V. Cugini, and D. S. Sholl, Surf. Sci. 546, 12 (2003).
26. H. Amandusson, L. G. Ekedahl, and H. Dannetum, J. Membr. Sci. 193, 35 (2001).
27. F. Roa, J. D. Way, R. L. McCormick, and S. N. Paglieri, Chem. Eng. J. 0300-9467 10.1016/S1385-8947(02)00106-7 93, 11 (2003); S. Adhikari and S. Fernando, Ind. Eng. Chem. Res. 45, 875 (2006).
28. O. J. Kleppa, Shamsuddin, and C. Picard, J. Chem. Phys. 71, 1656 (1979).
29. P. L. Andrew and A. A. Haasz, J. Appl. Phys. 70, 3600 (1991).
30. See: http://cms.mpi.univie.ac.at/vasp/
31. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996); J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
32. A. R. Denton and N. W. Ashcroft, Phys. Rev. A 43, 3161 (1991).
33. Diffusion of Hydrogen in Metals: Hydrogen in Metals, edited by, J. Volkl, and, G. Alefield, (Springer-Verlag, Berlin, 1978).
34. O. M. Løvvik and R. A. Olsen, J. Chem. Phys. 118, 3268 (2003).
35. C. P. Flynn and A. M. Stoneham, Phys. Rev. A 1, 3966 (1970).
36. E. Wicke and H. Brodowsky, in Hydrogen in Metals 2, edited by, G. Alefield, and, J. Volkl, (Springer-Verlag, Berlin, 1978), Vol. 29, p. 73.
37. H. Barlag, L. Opara, and H. Zuchner, J. Alloys Compd. 330, 434 (2002).
38. S. Fujita and A. Garcia, J. Phys. Chem. Solids 52, 351 (1991).
39. G. Henkelman, B. P. Uberuga, and H. Jonsson, J. Chem. Phys. 113, 9901 (2000).
40. J. M. Sanchez, F. Ducastelle, and D. Gratias, Physica A 0378-4371 10.1016/0378-4371(84)90096-7 128, 334 (1984); M. H. F. Sluiter and Y. Kawazoe, Phys. Rev. B 0163-1829 10.1103/PhysRevB.68.085410 68, 085410 (2003); S. V. Barabash, V. Blum, S. Muller, and A. Zunger, Phys. Rev. B 74, 035108 (2006).
41. S. Muller, Surf. Interface Anal. 0142-2421 10.1002/sia.2373 38, 1158 (2006); T. Morita, J. Math. Phys. 0022-2488 10.1063/1.1665840 13, 115 (1972); R. Kikuchi, Phys. Rev. 81, 988 (1951).
42. H. A. Martens and P. Dardenne, Chemom. Intell. Lab. Syst. 44, 99 (1998).
43. B. D. Morreale, M. V. Ciocco, B. H. Howard, K. S. Rothenberger, A. V. Cugini, and R. M. Enick, J. Membr. Sci. 241, 219 (2004).
44. R. C. Brouwer, E. Salomons, and R. Griessen, Phys. Rev. B 0163-1829 10.1103/PhysRevB.38.10217 38, 10217 (1988); K. S. Rothenberger, B. H. Howard, R. P. Killmeyer, A. V. Cugini, R. M. Enick, F. Baustmante, M. V. Ciocco, B. D. Morreale, and R. E. Bauxbaum, J. Membr. Sci. 218, 19 (2003).
45. C. Ling and D. S. Sholl, J. Membr. Sci. 303, 162 (2007).
46. B. D. Morreale, M. V. Ciocco, R. M. Enick, B. I. Morsi, B. H. Howard, A. V. Cugini, and K. S. Rothenberger, J. Membr. Sci. 212, 87 (2003).
47. See EPAPS Document No. E-JCPSA6-128-805814 for details of our CE models. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
48. G. Boureau, O. J. Kleppa, and K. C. Hong, J. Chem. Phys. 67, 3437 (1977).
49. E. Solomons, H. Hermmes, and R. Griessen, J. Phys.: Condens. Matter 2, 817 (1990).
50. M. Yoshihara and R. B. McLellan, Acta Metall. 31, 66 (1983).
51. R. Kirchheim, Acta Metall. 0001-6160 10.1016/0001-6160(80)90056-5 48, 1549 (1980); H. Barlag, L. Opara, and H. Zuchner, J. Alloys Compd. 330, 434 (2002).
52. J. Shu, B. P. A. Grandjeann, E. Ghali, and S. Kaliaguine, J. Membr. Sci. 0376-7388 10.1016/0376-7388(93)85068-8 77, 181 (1993); V. Jarayaman and Y. S. Lin, J. Membr. Sci. 0376-7388 10.1016/0376-7388(95)00040-J 104, 251 (1995); S. Uemiya, T. Matsuda, and E. Kikuchi, J. Membr. Sci. 56, 315 (1991).
53. V. Gryaznov, Sep. Purif. Methods 29, 171 (2000).
54. D. McKinley, U.S. Patent No. 439474 (04/22/ 1969).
55. J. Piper, J. Appl. Phys. 37, 715 (1966).