Predictions of H isotope separation using crystalline and amorphous metal membranes: A computational approach

Journal of the Taiwan Institute of Chemical Engineers

Volumn 40, Issue 3, 2009, Pages 246-252

  Semidey Flecha, Lymarie ^a   Hao, Shiqiang ^a   Sholl, David S ^a  

^a Georgia Institute of Technology   (United States)

Author keywords

Density functional theory; Hydrogen; Monte Carlo calculations; Pd based alloy

Indexed keywords

AB-INITIO; AMORPHOUS METALS; COMPUTATIONAL APPROACHES; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELEVATED TEMPERATURES; EXPERIMENTAL APPROACHES; FIRST-PRINCIPLES CALCULATIONS; GRAND CANONICAL MONTE CARLO; HIGH TEMPERATURES; ISOTOPE SEPARATIONS; KINETIC MONTE CARLO; METAL MEMBRANES; MONTE CARLO CALCULATIONS; PD-BASED ALLOY; SIEVERTS' LAWS;

BINARY ALLOYS; CRYSTALLINE MATERIALS; HYDROGEN; IRON ALLOYS; ISOTOPES; MEMBRANES; MONTE CARLO METHODS; PALLADIUM; SOLUBILITY; STATISTICAL MECHANICS;

DENSITY FUNCTIONAL THEORY;

EID: 67349176648     PISSN: 18761070     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jtice.2008.12.012     Document Type: Article

References (72)

1. Ackland G.J. Calculations of Free Energies Form Ab initio Calculations. J. Phys. Condens. Matter 14 (2002) 2975
2. Agrinier P., Roizard D., Ruiz-Lopez M.F., and Favre E. Permeation Selectivity of Gaseous Isotopes through Dense Polymers: Peculiar Behavior of the Hydrogen Isotopes. J. Membr. Sci. 318 (2008) 378
3. Alefeld G., and Völkl J. Hydrogen in Metals I (1978), Springer-Verlag, Berlin, Germany
4. Aoki K., Ogata Y., Kasakabe K., and Morooka S. Applicability of Palladium Membrane for the Separation of Protium and Deuterium. Int. J. Hydrogen Energy 23 5 (1998)
5. Barlag H., Opara L., and Zuchner H. Hydrogen Diffusion in Palladium Based fcc Alloys. J. Alloys Compd. 330 (2002) 434
6. x. J. Phys. Condens. Matter 16 (2004) 8891
7. Bhatia B., and Sholl D.S. Chemisorption and Diffusion of Hydrogen and Nickel on Flat and Stepped Nickel Surfaces. J. Chem. Phys. 122 (2005) 204707
8. Bhatia B., and Sholl D.S. Quantitative Assessment of Hydrogen Diffusion by Activated Hopping and Quantum Tunneling in Ordered Intermetallics. Phys. Rev. B 72 (2005) 224302
9. Braun O.M., and Sholl C.A. Diffusion in Generalized Lattice-Gas Models. Phys. Rev. B 58 22 (1998) 14870
10. y Alloys. Phys. Rev. B 38 (1988) 10217
11. 2 Adsorption on a Mixed Metal-organic Framework Material. J. Am. Chem. Soc. 130 (2008) 6411
12. 33 Membrane: Analysis of Stationary State. J. Alloys Compd. 442 (2007) 152
13. Edlund D., Friesen D., Johnson B., and Pledger W. Hydrogen-permeable Metal Membranes for High-Temperature Gas Separation. Gas Sep. Purif. 8 (1994) 131
14. Evans J., and Harris I.R. A Proposed Method of Hydrogen Isotope Separation Using Palladium Alloy Membranes. J. Less-Common Met. 89 (1983) 407
15. Fujita S., and Garcia A. Theory of Hydrogen Diffusion in Metals, Quantum Isotope Effect. J. Phys. Chem. Solids 52 (1991) 351
16. Fukai Y. The Metal-Hydrogen System: Basic Bulk Properties (2005), Springer-Verlag, Berlin, Germany
17. Hao S., and Sholl D.S. Using First-Principles Calculations to Accelerate Materials Discovery for Hydrogen Purification Membranes by Modeling Amorphous Metals. Energy Environ. Sci. 1 (2008) 175
18. Henkelman G., Uberuga B.P., and Jonsson H. A Climbing Image Nudge Elastic Band Method for Finding Saddle Points and Minimum Energy Paths. J. Chem. Phys. 113 (2000) 9901
19. Henkelman G., Uberuga B.P., and Jonsson H. Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minimum Energy Paths and Saddle Points. J. Chem. Phys 113 (2000) 9901
20. Howard B.H., Killmeyer R.P., Rothenberger K.S., Cugini A.V., Morreale B.D., Enick R.M., and Bustamante F. Hydrogen Permeance of Palladium-Copper Alloy Membranes over a Wide Range of Temperatures and Pressures. J. Membr. Sci. 241 (2004) 207
21. Ito Y., Takahashi R., Mizusaki S., Yamamoto I., and Yamaguchi M. Magnetic Field Effects on the Hydrogen Isotope Separation with Metal Hydrides. Sci. Tech. Adv. Mater. 7 (2006) 369
22. Jost W. Diffusion in Solids, Liquids and Gases (1960), Academic Press, New York, USA
23. Kamakoti P., Morreale B.D., Ciocco M.V., Howard B.H., Killmeyer R.P., Cugini A.V., and Sholl D.S. Prediction of Hydrogen Flux through Sulfur-tolerant Binary Alloy Membranes. Science 307 (2005) 569
24. Kamakoti P., and Sholl D.S. A Comparison of Hydrogen Diffusivities in Pd And CuPd Alloys Using Density Functional Theory. J. Membr. Sci. 225 (2003) 145
25. Kamakoti P., and Sholl D.S. Ab initio Lattice-Gas Modeling of Interstitial Hydrogen Diffusion in CuPd Alloys. Phys. Rev. B 71 (2005) 014301
26. Kamakoti P., and Sholl D.S. Towards First Principle-based Identification of Ternary Alloys for Hydrogen Purification Membranes. J. Membr. Sci. 279 (2006) 94
27. Ke X., and Kramer G.J. Absorption and Diffusion of Hydrogen in Palladium-Silver Alloys by Density Functional Theory. Phys. Rev. B 66 (2002) 184304
28. Kehr K.W., and Paetzold O. Collective and Tracer Diffusion of Lattice Gases in Lattices with Site-Energy Disorder. Physica A 190 (1992) 1
29. Kehr K.W., and Wichmann T. Diffusion Coefficients of Single and Many Particles in Lattices with Different Forms of Disorder. Mater. Sci. Forum 223 (1996) 151
30. Keil F.J., Krishna R., and Coppens M.O. Modeling of Diffusion in Zeolites. Rev. Chem. Eng. 16 (2000) 71
31. Kirchheim R. Hydrogen Solubility and Diffusivity in Defective Amorphous Metals. Prog. Mater. Sci. 32 (1988) 261
32. Kirchheim R., Otschele T.M., Kieninger W., Gleiter H., Birringer R., and Koble T.D. Hydrogen in Amorphous and Nanocrystalline Metals. Mater. Sci. Eng. 99 (1988) 457
33. Kleppa O., Shamsuddin J., and Picard C. High Temperature Thermodynamics of Dilute Solutions of Hydrogen in Palladium-Copper Alloys. J. Chem. Phys. 71 (1979) 1656
34. Kresse G., and Furthmuller J. Efficiency of ab-initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set. Comput. Mater. Sci. 6 (1996) 15
35. Lässer R., and Klatt K.-H. Solubility of Hydrogen Isotopes in Palladium. Phys. Rev. B 28 2 (1983) 748
36. Lässer R. Solubility of Tritium in Palladium at Low Concentrations. J. Phys. F: Met. Phys. 14 (1984) 1975
37. Lässer R., and Powell G.L. Solubility of H, D, and T in Pd at Low Concentrations. Phys. Rev. B 34 2 (1986) 578
38. Lässer R., and Powell G.L. Solubility of Protium Deuterium and Tritium in Palladium-Silver Alloys at Low Hydrogen Concentration. J. Less-Common Met. 130 (1987) 387
39. 2 Transport through Metal Alloy Membranes. J. Membr. Sci. 303 (2007) 162
40. Løvvik O.M., and Olsen R.A. Density Functional Calculations of Hydrogen Adsorption on Palladium-Silver Surfaces. J. Chem. Phys. 118 (2003) 3268
41. Ma Y.H., Mardilovich I.P., and Engwall E.E. Thin Composite Palladium and Palladium/Alloy Membranes for Hydrogen Separation. Ann. N.Y. Acad. Sci. 984 (2003) 346
42. Maeda T., Naito S., Yamamoto M., Mabuchi M., and Hashino T. High-Temperature Diffusion of Hydrogen and Deuterium in Palladium. J. Chem. Soc. Faraday Trans. 90 6 (1994) 889
43. Matsuyama M., Sugiyama H., Hara M., and Watanabe K. Applicability of Pd-Cu Alloy to Self Developing Gas Chromatography of Hydrogen Isotopes. J. Nucl. Mater. 367-370 (2007) 1096
44. Morreale B.D., Ciocco M.V., Enick R.M., Morsi B.I., Howard B.H., Cugini A.V., and Rothenberger K.S. The Permeability of Hydrogen in Bulk Palladium at Elevated Temperatures and Pressures. J. Membr. Sci. 212 (2003) 87
45. Morreale B.D., Ciocco M.V., Howard B.H., Rothenberger K.S., Cugini A.V., and Enick R.M. Effect of Hydrogen-Sulfide on the Surface of Palladium-Copper Alloys at Elevated Temperature. J. Membr. Sci. 241 (2004) 219
46. Nenoff T.M., Spontak R.J., and Aberg C.M. Membranes for Hydrogen Purification: An Important Step Towards a Hydrogen-based Economy. MRS Bull. 31 (2006) 735
47. Paglieri S.N., and Way J.D. Innovations in Palladium Membrane Research. Sep. Purif. Methods 31 (2002) 1
48. Pearson W.B. A Handbook of Lattice Spacings and Structures of Metals and Alloys (1958), Macmillan, New York, USA
49. Phair J.W., and Donelson R. Developments and Design of Novel (non-Palladium-based) Metal Membranes for Hydrogen Separation. Ind. Eng. Chem. Res. 45 (2006) 5637
50. Polianski M.N., Rizzo T.R., and Boyarkin O.V. Efficient, Highly Selective Laser Isotope Separations of Carbon-13. Appl. Phys. B 83 (2006) 311
51. Powell G.L., and Kirkpatrick J.R. Surface Conductance and the Diffusion of H and D in Pd. Phys. Rev. B 43 9 (1991) 6968
52. Rothenberger K.S., Howard B.H., Killmeyer R.P., Cugini A.V., Enick R.M., Baustmante F., Ciocco M.V., Morreale B.D., and Bauxbaum R.E. Evaluation of Tantalum-based Materials for Hydrogen Separation at Elevated Temperatures and Pressures. J. Membr. Sci. 218 (2003) 19
53. Schlapbach L., and Züttel A. Hydrogen-Storage Materials for Mobile Applications. Nature 414 (2001) 353
54. 2 Permeance through Pd-based Binary Alloy Membranes. J. Chem. Phys. 128 (2008) 144701
55. Serra E., Kemali A., Perujo A., and Ross D.K. Hydrogen and Deuterium in Pd-25 Pct Ag alloy: Permeation, Diffusion, Solubilization, and Surface Reaction. Metall. Mater. Trans. A 29 3 (1998) 1023
56. Sholl D.S. Predicting Single-Component Permeance through Macroscopic Zeolite Membranes from Atomistic Simulations. Ind. Eng. Chem. Res. 39 (2000) 3737
57. Sholl D.S. Understanding Macroscopic Diffusion of Adsorbed Molecules in Crystalline Nanoporous Materials via Atomistic Simulations. Acc. Chem. Res. 39 (2006) 403
58. Sholl D.S., and Ma Y.H. Dense Metal Membranes for the Production of High-Purity Hydrogen. MRS Bull. 31 (2006) 770
59. Sholl D.S. Using Density Functional Theory to Study Hydrogen Diffusion in Metals: A Brief Overview. J. Alloys Compd. 446 (2007) 462
60. Sicking N. Isotope Effects in Metal-Hydrogen Systems. J. Less-Common Met. 101 (1984) 169
61. Skoulidas A.I., and Sholl D.S. Direct Tests of the Darken Approximation for Molecular Diffusion in Zeolites Using Equilibrium Molecular Dynamics. J. Phys. Chem. B 105 (2001) 3151
62. Skoulidas A.I., and Sholl D.S. Self-Diffusion and Transport Diffusion of Light Gases in Metal-organic Framework Materials Assessed Using Molecular Dynamics Simulations. J. Phys. Chem. B 109 (2005) 15760
63. Sonwane C.G., Wilcox J., and Ma Y.H. Achieving Optimum Hydrogen Permeability in PdAg and PdAu Alloys. J. Chem. Phys. 125 (2006) 184714
64. Sonwane C.G., Wilcox J., and Ma Y.H. Solubility of Hydrogen in PdAg and PdAu Binary Alloys Using Density Functional Theory. J. Phys. B 110 (2006) 24549
65. Tosti S., and Violante V. Numerical Approach for a Study of the Hydrogen Isotopes Separation by Palladium Alloy Membranes. Fusion Eng. Des. 43 (1998) 93
66. Uemiya S., Kato W., Uyama A., Kajiwara M., Kojima T., and Kikuchi E. Separation of Hydrogen from Gas Mixtures using Supported Platinum-Group Metal Membranes. Sep. Purif. Technol. 22-23 (2001) 309
67. Wang Q., Challa S., Sholl D.S., and Johnson K.J. Quantum Sieving in Carbon Nanotubes and Zeolites. Phys. Rev. Lett. 82 (1999) 956
68. Ward T.L., and Dao T. Model of Hydrogen Permeation Behavior in Palladium Membranes. J. Membr. Sci. 153 (1999) 211
69. Westlake D.G. Hydrides of Intermetallic Compounds: A Review of Stabilities. Stoichiometries and Preferred Hydrogen Sites. J. Less-Common Met. 91 (1983) 1
70. Wicke E., and Brodowsky H. Hydrogen in Metals II (1978), Springer-Verlag, Berlin, Germany
71. Wimmer E., Wolf W., Sticht J., and Saxe P. Temperature-dependent Diffusion Coefficient from ab initio Computations: Hydrogen, Deuterium, and Tritium in Nickel. Phys. Rev. B 77 (2008) 13405
72. x: Effects of Amorphization. Chem. Mater. 19 (2007) 329