Thermodynamic modeling of the Pd-S system supported by first-principles calculations

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

Volumn 34, Issue 3, 2010, Pages 324-331

  Hu, Rongxiang ^a,b   Gao, Michael C ^a,c   Doan, Mer N ^a   King, Paul ^a   Widom, Michael ^d  

^a NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

^b OAK RIDGE INSTITUTE FOR SCIENCE AND EDUCATION   (United States)

^c URS   (United States)

^d CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

CALPHAD; Hydrogen separation; PdS; Phase diagram; Sulfur poisoning

Indexed keywords

BINARY SYSTEMS; CALPHAD; CALPHAD APPROACH; DENSITY FUNCTIONAL THEORY CALCULATIONS; ENTHALPIES OF FORMATION; EQUILIBRIUM INFORMATION; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL VALUES; FIRST-PRINCIPLES CALCULATION; HYDROGEN SEPARATION; INTERMETALLIC COMPOUNDS; LATTICE PARAMETERS; NEW ALLOYS; PDCU MEMBRANE; PDS; PSEUDOPOTENTIALS; S-SYSTEMS; STABLE PHASIS; SULFUR POISONING; THERMODYNAMIC DESCRIPTION; THERMODYNAMIC MODELING;

DENSITY FUNCTIONAL THEORY; ENTHALPY; HYDROGEN; INTERMETALLICS; PALLADIUM; PHASE DIAGRAMS; PHASE EQUILIBRIA; SULFUR; THERMOCHEMISTRY;

PHASE STABILITY;

EID: 77956617519     PISSN: 03645916     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.calphad.2010.07.002     Document Type: Article

References (57)

1. S. Uemiya Sep. Purif. Methods 28 1999 51 85
2. S.N. Paglieri, and J.D. Way Sep. Purif. Methods 31 2002 1 169
3. H.Y. Gao, Y.S. Lin, Y.D. Li, and B.Q. Zhang Ind. Eng. Chem. Res. 43 2004 6920 6930
4. G.J. Stiegel, and M. Ramezan Int. J. Coal Geol. 65 2006 173 190
5. O. Iyoha, R. Enick, R. Killmeyer, and B. Morreale J. Membr. Sci. 305 2007 77 92
6. A. Kulprathipanja, G.O. Alptekin, J.L. Falconer, and J.D. Way J. Membr. Sci. 254 2005 49 62
7. M.L. Burke, and R.J. Madix Surf. Sci. 237 1990 1 19
8. F.J. Castro, G. Meyer, and G. Zampieri J. Alloys Compd. 330 2002 612 616
9. C.H. Patterson, and R.M. Lambert Surf. Sci. 187 1987 339 358
10. M. Kajiwara, S. Uemiya, and T. Kojima Int. J. Hydrog. Energy 24 1999 839 844
11. F. Weibke, and J. Laar Eur. J. Inorg. Chem. 224 1935 49 61
12. R.J. Taylor Metall. Trans. B 16 1985 143 148
13. V.E. Rost E Acta Chem. Scand. 22 1968 819 826
14. F. Gronvold, and E. Rost Acta Chem. Scand. 10 1956 1620 1634
15. C. Romming, and E. Rost Acta Chem. Scand. 30 1976 425 428
16. P. Matkovic, M. El-boragy, and K. Schubert J. Less-Common Met. 50 1976 165 176
17. F. Gronvold, and E. Rost Acta Crystallogr. 10 1957 329 331
18. H. Okamoto J. Phase Equilib. 13 1992 106 107
19. A. Zubkov, T. Fujino, N. Sato, and K. Yamada J. Chem. Thermodyn. 30 1998 571 581
20. O. Kubaschewski, C.B. Alcock, and P.J. Speneer Materials Thermochemistry 1993 Pergamon Oxford
21. K. Niwa, T. Yokokawa, and T. Isoya Bull. Chem. Soc. Jpn. 35 1962 1543 1545
22. R.X. Hu, and P. Nash J. Mater. Sci. 40 2005 1067 1069
23. J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X.L. Zhou, and K. Burke Phys. Rev. Lett. 100 2008 136406
24. A.T. Dinsdale CALPHAD 15 1991 317 425
25. T.B. Massalski, P.R. Subramanian, H. Okamoto, and L. Kacprzak 2nd ed. Binary Alloy Phase Diagrams vols. 13 1990 ASM International Materials Park, OH
26. O. Redlich, and A.T. Kister Ind. Eng. Chem. 40 1948 345 348
27. I. Ansara, and B. Sundman P.S. Glaeser, Computer Handling and Dissemination of Data 1987
28. B. Sundman, B. Jansson, and J.O. Andersson CALPHAD 9 1985 153 190
29. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558 561
30. G. Kresse, and J. Furthmueller Phys. Rev. B 54 1996 11169 11186
31. D. Vanderbilt Phys. Rev. B 41 1990 7892
32. P.E. Blochl Phys. Rev. B 50 1994 17953
33. H.J. Monkhorst Phys. Rev. B 13 1976 5188
34. M. Methfessel, and A.T. Paxton Phys. Rev. B 40 1989 3616
35. P. Villars, and L.D. Calvert Pearson's Handbook of Crystallographic Data for Intermetallic Phases 1991 ASM International Materials Park, OH
36. P.C. Aeberhard, J.S. Arey, I.C. Lin, and U. Rothlisberger J. Chem. Theory Comput. 5 2009 23 28
37. B. Hammer, L.B. Hansen, and J.K. Norskov Phys. Rev. B 59 1999 7413 7421
38. J.P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048 5079
39. 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 1992 6671 6687
40. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
41. R. Armiento, and A.E. Mattsson Phys. Rev. B 72 2005 085108
42. A.E. Mattsson, R. Armiento, J. Paier, G. Kresse, J.M. Wills, and T.R. Mattsson J. Chem. Phys. 128 2008 084714
43. A.E. Mattsson, and R. Armiento Phys. Rev. B 79 2009 155101
44. C. Wolverton, X.Y. Yan, R. Vijayaraghavan, and V. Ozolins Acta Mater. 50 2002 2187 2197
45. Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.Q. Chen, and Z.K. Liu CALPHAD 28 2004 79 90
46. G. Ghosh, and M. Asta Acta Mater. 53 2005 3225 3252
47. S. Curtarolo, D. Morgan, and G. Ceder CALPHAD 29 2005 163 211
48. M.H.F. Sluiter CALPHAD 30 2006 357 366
49. M.C. Gao, A.D. Rollett, and M. Widom Phys. Rev. B 75 2007 174120
50. J.D.H. Donnay Acta Crystallogr. 8 1955 245 246
51. R. Steudel, J. Steidel, J. Pickardt, F. Schuster, and R. Reinhardt Z. Naturforsch. B: Anorg. Chem., Org. Chem. 35 1980 1378 1383
52. Y. Watanabe Acta Crystallogr. B 30 1974 1396 1401
53. D.E. Sands J. Am. Chem. Soc. 87 1965 1395 1396
54. S.J. Rettig, and J. Trotter Acta Crystallogr. C 43 1987 2260 2262
55. I.R. Harris, M. Norman, and W.E. Gardner J. Less-Common Met. 29 1972 299 309
56. F. Gronvold, and E. Rost Acta Crystallogr. 15 1962 11 13
57. N.E. Brese, P.J. Squattrito, and J.A. Ibers Acta Crystallogr. C 41 1985 1829 1830