메뉴 건너뛰기




Volumn 466, Issue , 2014, Pages 58-69

Modeling H2 transport through a Pd or Pd/Ag membrane, and its inhibition by co-adsorbates, from first principles

Author keywords

Adsorption; DFT; Hydrogen; Membrane reactor; Palladium; Pd membrane; Silver

Indexed keywords

ACTIVATION ENERGY; ADSORBATES; ADSORPTION; BIOREACTORS; DIFFUSION BARRIERS; HYDROGEN; METHANE; PALLADIUM; PROPANE; PROPYLENE; SILVER; STEAM REFORMING;

EID: 84899957789     PISSN: 03767388     EISSN: 18733123     Source Type: Journal    
DOI: 10.1016/j.memsci.2014.04.028     Document Type: Article
Times cited : (49)

References (28)
  • 1
    • 0030082118 scopus 로고    scopus 로고
    • Observations, modeling and optimization of yield, selectivity and activity during dehydrogenation of isobutane and propane in a pd membrane reactor
    • Sheintuch M., Dessau R.M. observations, modeling and optimization of yield, selectivity and activity during dehydrogenation of isobutane and propane in a pd membrane reactor. Chem. Eng. Sci. 1996, 51:535-547.
    • (1996) Chem. Eng. Sci. , vol.51 , pp. 535-547
    • Sheintuch, M.1    Dessau, R.M.2
  • 2
    • 71549159778 scopus 로고    scopus 로고
    • Demonstration of a scaled-down autothermal membrane methane reformer for hydrogen generation
    • Simakov D.S.A., Sheintuch M. Demonstration of a scaled-down autothermal membrane methane reformer for hydrogen generation. Int. J. Hydrog. Energy 2009, 34:8866-8876.
    • (2009) Int. J. Hydrog. Energy , vol.34 , pp. 8866-8876
    • Simakov, D.S.A.1    Sheintuch, M.2
  • 3
    • 76049084038 scopus 로고    scopus 로고
    • Experimental optimization of an autonomous scaled-down methane membrane reformer for hydrogen generation
    • Simakov D.S.A., Sheintuch M. Experimental optimization of an autonomous scaled-down methane membrane reformer for hydrogen generation. Ind. Eng. Chem. Res. 2009, 49:1123-1129.
    • (2009) Ind. Eng. Chem. Res. , vol.49 , pp. 1123-1129
    • Simakov, D.S.A.1    Sheintuch, M.2
  • 4
    • 54949093552 scopus 로고    scopus 로고
    • Design of a thermally balanced membrane reformer for hydrogen production
    • Simakov D.S.A., Sheintuch.M. Design of a thermally balanced membrane reformer for hydrogen production. AIChE J. 2008, 54:2735-2750.
    • (2008) AIChE J. , vol.54 , pp. 2735-2750
    • Simakov, D.S.A.1    Sheintuch, M.2
  • 5
    • 78650968465 scopus 로고    scopus 로고
    • Model-based optimization of hydrogen generation by methane steam reforming in autothermal packed-bed membrane reformer.
    • Simakov D.S.A., Sheintuch M. Model-based optimization of hydrogen generation by methane steam reforming in autothermal packed-bed membrane reformer. AIChE J. 2011, 57:525-541.
    • (2011) AIChE J. , vol.57 , pp. 525-541
    • Simakov, D.S.A.1    Sheintuch, M.2
  • 6
    • 43849084660 scopus 로고    scopus 로고
    • Mathematical modeling of high temperature and high-pressure dense membrane separation of hydrogen from gasification
    • Iwuchukwu I.J., Sheth A. Mathematical modeling of high temperature and high-pressure dense membrane separation of hydrogen from gasification. Chem. Eng. Process.Process Intensif. 2008, 47:1292-1304.
    • (2008) Chem. Eng. Process.Process Intensif. , vol.47 , pp. 1292-1304
    • Iwuchukwu, I.J.1    Sheth, A.2
  • 8
    • 34547303598 scopus 로고    scopus 로고
    • Potential energy of hydrogen atom motion on Pd (111) surface and in subsurface.a first principles calculation
    • Ozawa N., Roman T.A., Nakanishi H., Kasai H., Arboleda N.B., Diño W.A. Potential energy of hydrogen atom motion on Pd (111) surface and in subsurface.a first principles calculation. J. Appl. Phys. 2007, 101:123530.
    • (2007) J. Appl. Phys. , vol.101 , pp. 123530
    • Ozawa, N.1    Roman, T.A.2    Nakanishi, H.3    Kasai, H.4    Arboleda, N.B.5    Diño, W.A.6
  • 9
    • 0142200610 scopus 로고    scopus 로고
    • Density functional calculations of hydrogen adsorption on palladium-silver alloy surfaces
    • Løvvik O.M., Olsen R.A. Density functional calculations of hydrogen adsorption on palladium-silver alloy surfaces. J. Chem. Phys. 2003, 118:3268.
    • (2003) J. Chem. Phys. , vol.118 , pp. 3268
    • Løvvik, O.M.1    Olsen, R.A.2
  • 10
    • 42149086422 scopus 로고    scopus 로고
    • Combining density functional theory and cluster expansion methods to predict H permeance through Pd-based binary alloy membranes
    • Semidey-Flecha L., Sholl D.S. Combining density functional theory and cluster expansion methods to predict H permeance through Pd-based binary alloy membranes. J. Chem. Phys. 2008, 128:144701.
    • (2008) J. Chem. Phys. , vol.128 , pp. 144701
    • Semidey-Flecha, L.1    Sholl, D.S.2
  • 11
    • 33751018006 scopus 로고    scopus 로고
    • Achieving optimum hydrogen permeability in PdAg and PdAu Alloys
    • Sonwane C.G., Wilox J., Ma Y.H. Achieving optimum hydrogen permeability in PdAg and PdAu Alloys. J. Chem. Phys. 2006, 125:184714.
    • (2006) J. Chem. Phys. , vol.125 , pp. 184714
    • Sonwane, C.G.1    Wilox, J.2    Ma, Y.H.3
  • 12
    • 78049387112 scopus 로고    scopus 로고
    • Methanol steam reforming in Pd-Ag membrane reactors.effects of reaction system species on transmembrane hydrogen flux
    • Israni S.H., Harold M.P. Methanol steam reforming in Pd-Ag membrane reactors.effects of reaction system species on transmembrane hydrogen flux. Ind. Eng. Chem. Res. 2010, 49:10242-10250.
    • (2010) Ind. Eng. Chem. Res. , vol.49 , pp. 10242-10250
    • Israni, S.H.1    Harold, M.P.2
  • 13
    • 79251602675 scopus 로고    scopus 로고
    • Methanol steam reforming in single-fiber packed bed Pd-Ag membrane reactor.experiments and modeling
    • Israni S.H., Harold M.P. Methanol steam reforming in single-fiber packed bed Pd-Ag membrane reactor.experiments and modeling. J. Membr. Sci. 2011, 369:375-387.
    • (2011) J. Membr. Sci. , vol.369 , pp. 375-387
    • Israni, S.H.1    Harold, M.P.2
  • 14
    • 23244460838 scopus 로고
    • Atoms, molecules, solids, and surfaces.applications of the generalized gradient approximation for exchange and correlation
    • Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Atoms, molecules, solids, and surfaces.applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 1992, 46:6671.
    • (1992) Phys. Rev. B , vol.46 , pp. 6671
    • Perdew, J.P.1    Chevary, J.A.2    Vosko, S.H.3    Jackson, K.A.4    Pederson, M.R.5    Singh, D.J.6    Fiolhais, C.7
  • 15
    • 0000933655 scopus 로고
    • Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations
    • White J.A., Bird.D.M. Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations. Phys. Rev. B 1994, 50:4954.
    • (1994) Phys. Rev. B , vol.50 , pp. 4954
    • White, J.A.1    Bird, D.M.2
  • 16
    • 65549092407 scopus 로고    scopus 로고
    • Density functional theory comparison of water dissociation steps on Cu, Au, Ni, Pd, and Pt
    • Phatak A.A., Delgass W.N., Ribeiro F.H., Schneider W.F. Density functional theory comparison of water dissociation steps on Cu, Au, Ni, Pd, and Pt. J. Phys. Chem. C 2009, 113:7269-7276.
    • (2009) J. Phys. Chem. C , vol.113 , pp. 7269-7276
    • Phatak, A.A.1    Delgass, W.N.2    Ribeiro, F.H.3    Schneider, W.F.4
  • 17
    • 0035281210 scopus 로고    scopus 로고
    • Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory.assessing the PW91 model
    • Tsuzuki S., Lüthi H.P. Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory.assessing the PW91 model. J. Chem. Phys. 2001, 114:3949.
    • (2001) J. Chem. Phys. , vol.114 , pp. 3949
    • Tsuzuki, S.1    Lüthi, H.P.2
  • 18
    • 84899897034 scopus 로고    scopus 로고
    • Using DFT for process intensification by simultaneous reactor and catalyst optimization.Scaled down membrane reformer
    • Research thesis, Technion - Israel Institute of Technology
    • H. Abir, Using DFT for process intensification by simultaneous reactor and catalyst optimization.Scaled down membrane reformer, Research thesis, Technion - Israel Institute of Technology.
    • Abir, H.1
  • 20
    • 84868116583 scopus 로고    scopus 로고
    • The entropies of adsorbed molecules
    • Campbell C.T., Sellers J.R.V. The entropies of adsorbed molecules. J. Am. Chem. Soc. 2012, 134:18109-18115.
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 18109-18115
    • Campbell, C.T.1    Sellers, J.R.V.2
  • 21
    • 84858136683 scopus 로고    scopus 로고
    • Kinetics of catalytic OH dissociation on metal surfaces
    • German E.D., Sheintuch M. Kinetics of catalytic OH dissociation on metal surfaces. J. Phys. Chem. C 2012, 116:5700-5709.
    • (2012) J. Phys. Chem. C , vol.116 , pp. 5700-5709
    • German, E.D.1    Sheintuch, M.2
  • 22
    • 67649261974 scopus 로고    scopus 로고
    • Influence of the gas phase resistance on hydrogen flux through thin palladium-silver membranes
    • Catalano J., Baschetti M.G., Sarti G.C. Influence of the gas phase resistance on hydrogen flux through thin palladium-silver membranes. J. Membr. Sci. 2009, 339:57-67.
    • (2009) J. Membr. Sci. , vol.339 , pp. 57-67
    • Catalano, J.1    Baschetti, M.G.2    Sarti, G.C.3
  • 23
    • 67349283008 scopus 로고    scopus 로고
    • Dissociative adsorption of methane on Ni (111) surface with and without adatom.a theoretical study
    • Haroun M.F., Moussounda P.S., Légaré P. Dissociative adsorption of methane on Ni (111) surface with and without adatom.a theoretical study. J. Mol. Struct.THEOCHEM 2009, 903:83-88.
    • (2009) J. Mol. Struct.THEOCHEM , vol.903 , pp. 83-88
    • Haroun, M.F.1    Moussounda, P.S.2    Légaré, P.3
  • 24
    • 84876589667 scopus 로고    scopus 로고
    • Model for activated hydrogen dissociation on metal surfaces
    • German E.D., Sheintuch M., Abir.H., Tunnel A. Model for activated hydrogen dissociation on metal surfaces. J. Phys. Chem. C 2013, 117(15):7475-7486.
    • (2013) J. Phys. Chem. C , vol.117 , Issue.15 , pp. 7475-7486
    • German, E.D.1    Sheintuch, M.2    Abir, H.3    Tunnel, A.4
  • 25
    • 84876341285 scopus 로고    scopus 로고
    • Experimental demonstration of enhanced hydrogen permeation in palladium via a composite catalytic-permselective membrane
    • Kim D., Barnett K., Wilhite B.A. Experimental demonstration of enhanced hydrogen permeation in palladium via a composite catalytic-permselective membrane. AIChE J. 2013, 59(5):1627-1633.
    • (2013) AIChE J. , vol.59 , Issue.5 , pp. 1627-1633
    • Kim, D.1    Barnett, K.2    Wilhite, B.A.3
  • 26
    • 0034658160 scopus 로고    scopus 로고
    • Effects of co-existing hydrocarbons on hydrogen permeation through a palladium membrane
    • Jung S.H., Kusakabe K., Morooka S., Kim S.D. Effects of co-existing hydrocarbons on hydrogen permeation through a palladium membrane. J. Membr. Sci. 2000, 170:53-60.
    • (2000) J. Membr. Sci. , vol.170 , pp. 53-60
    • Jung, S.H.1    Kusakabe, K.2    Morooka, S.3    Kim, S.D.4
  • 27
    • 0001188961 scopus 로고
    • Fuel clean-up system. Poisoning of palladium-silver membranes by gaseous impurities
    • Chabot J., Lecomte J., Grumet C., Sannier J. Fuel clean-up system. Poisoning of palladium-silver membranes by gaseous impurities. Fusion Technol. 1988, 14:614-618.
    • (1988) Fusion Technol. , vol.14 , pp. 614-618
    • Chabot, J.1    Lecomte, J.2    Grumet, C.3    Sannier, J.4
  • 28
    • 77955663775 scopus 로고    scopus 로고
    • Hydrogen permeation in palladium-based membranes in the presence of carbon monoxide
    • Catalano J., Baschetti M.G., Sarti G.C. Hydrogen permeation in palladium-based membranes in the presence of carbon monoxide. J. Membr. Sci. 2010, 362:221-233.
    • (2010) J. Membr. Sci. , vol.362 , pp. 221-233
    • Catalano, J.1    Baschetti, M.G.2    Sarti, G.C.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.