Atomistic study of LaNbO4; Surface properties and hydrogen adsorption

International Journal of Hydrogen Energy

Volumn 37, Issue 8, 2012, Pages 6674-6685

  Hadidi, K ^a   Hancke, R ^a   Norby, T ^a   Gunnaes A E ^a   Lovvik O M ^a,b  

^a UNIVERSITY OF OSLO   (Norway)

^b SINTEF MATERIALS AND CHEMISTRY   (Norway)

Author keywords

Density functional theory; Hydrogen adsorption; LaNbO4; Surface energy

Indexed keywords

ADSORPTION ENERGIES; ATOMISTIC STUDIES; CLEAN SURFACES; DISSOCIATIVE ADSORPTION; FUNDAMENTAL PROPERTIES; GEOMETRIC CONFIGURATIONS; H ADSORPTION; HYDROGEN ADSORPTION; LANBO4; LOW TEMPERATURES; MONOCLINIC PHASE; OPERATING TEMPERATURE; PROTON CONDUCTING; PROTON MIGRATION;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; HYDROGEN; INTERFACIAL ENERGY; PROTONS; SURFACE CHEMISTRY; SURFACE PROPERTIES; TEMPERATURE;

ADSORPTION;

EID: 84859215955     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2012.01.065     Document Type: Article

References (43)

1. T. Norby Proton conductivity in perovskite oxides T. Ishihara, Perovskite oxide for solid oxide fuel cells 2009 Springer US 217 241
2. 3 J Electrochem Soc 135 1988 529 533
3. H. Iwahara, T. Esaka, H. Uchida, and N. Maeda Proton conduction in sintered oxides and its application to steam electrolysis for hydrogen-production Solid State Ionics 3-4 1981 359 363
4. N. Bonanos, B. Ellis, K.S. Knight, and M.N. Mahmood Ionic-conductivity of gadolinium-doped barium cerate perovskites Solid State Ionics 35 1989 179 188
5. N. Ito, M. Iijima, K. Kimura, and S. Iguchi New intermediate temperature fuel cell with ultra-thin proton conductor electrolyte J Power Sources 152 2005 200 203
6. R. Haugsrud, and T. Norby Proton conduction in rare-earth ortho-niobates and ortho-tantalates Nature Materials 5 2006 193 196
7. 4 Solid State Ionics 177 2006 1129 1135
8. 4 Phys Chem Chem Phys 12 2010 10313 10319
9. 4 Chem Mater 22 2010 5912 5917
10. 4-based ceramics Ceram Int 35 2009 2877 2883
11. 4 from first principles calculations Phys Chem Chem Phys 11 2009 5550 5553
12. 4-type niobates, tantalates and tungstates Chem Phys Lett 173 1990 409 411
13. 4 single crystals J Cryst Growth 38 1977 55 60
14. D.-W. Kim, D.-K. Kwon, S.H. Yoon, and K.S. Hong Microwave dielectric properties of rare-earth ortho-niobates with ferroelasticity J Am Ceram Soc 89 2006 3861 3864
15. Hadidi K, Norby T, Løvvik OM, Gunnæs AE. Hydrogen energetics and charge transfer in the Ni/LaNbO4 interface from DFT calculations. Int J Hydrogen Energy, in press.
16. 4 J Am Ceram Soc 80 1997 803 806
17. P. Hohenberg, and W. Kohn Inhomogeneous electron gas Phys Rev 136 1964 B864
18. W. Kohn, and L.J. Sham Self-consistent equations including exchange and correlation effects Phys Rev 140 1965 A1133
19. G. Kresse, and J. Furthmüller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys Rev B 54 1996 11169
20. G. Kresse, and D. Joubert From ultrasoft pseudopotentials to the projector augmented-wave method Phys Rev B 59 1999 1758 1775
21. P.E. Blöchl Projector augmented-wave method Phys Rev B 50 1994 17953
22. H.J. Monkhorst, and J.D. Pack Special points for Brillouin-zone integrations Phys Rev B 13 1976 5188 5192
23. A. Baldereschi Mean-value point in the Brillouin zone Phys Rev B 7 1973 5212
24. D.J. Chadi, and M.L. Cohen Special points in the Brillouin zone Phys Rev B 8 1973 5747
25. P.E. Blochl, O. Jepsen, and O.K. Andersen Improved tetrahedron method for Brillouin-zone integrations Phys Rev B 49 1994 16223 16233
26. O.V. Yazyev, E.N. Brothers, K.N. Kudin, and G.E. Scuseria A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems J Chem Phys 121 2004 2466 2470
27. C.L. Fu, and K.M. Ho First-principles calculation of the equilibrium ground-state properties of transition metals: applications to Nb and Mo Phys Rev B 28 1983 5480
28. P. Pulay Convergence acceleration of iterative sequences - the case of scf iteration Chem Phys Lett 73 1980 393 398
29. White SDM W.H. Presse, B.P. Flannery, S.A. Teukolsky, and W.T. Vetterling Numerical recipes - the art of scientific computing Scientist 1 1986 23
30. Panreac Quimica SA. Periodic table of the elements. www.panreac.es.
31. 4 tetrahedra Acta Crystallogr A 49 1993 595 600
32. Janice A. Steckel, David S. Sholl. Density functional theory: a practical introduction. Wiley.
33. J.C. Boettger Nonconvergence of surface energies obtained from thin-film calculations Phys Rev B 49 1994 16798
34. V. Fiorentini, and M. Methfessel Extracting convergent surface energies from slab calculations J Phys Condens Mat 8 1996 6525 6529
35. 4 Jpn J Appl Phys Part 1 44 2005 6596 6599
36. W. Shockley On the surface states associated with a periodic potential Phys Rev 56 1939 317
37. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys Rev Lett 77 1996 3865
38. S.A. Alexander, and R.L. Coldwell Vibrational-rotational energies of all H-2 isotopomers using Monte Carlo methods Int J Quantum Chem 106 2006 1820 1826
39. 2 J Chem Phys 64 1976 162 169
40. I. Chorkendorff, and J.W. Niemantsverdriet Concepts of modern catalysis and kinetics 2003 Wiley-VCH Weinheim
41. R.C. Weast, S.M. Selby, and C.D. Hodgman Handbook of chemistry and physics: a ready-reference book of chemical and physical data 1968 The Chemical Rubber Co. Cleveland, Ohio
42. M.A. Vannice, S.H. Hyun, B. Kalpakci, and W.C. Liauh Entropies of adsorption in heterogeneous catalytic reactions J Catal 56 1979 358 362
43. J.K. Nørskov, T. Bligaard, A. Logadottir, J.R. Kitchin, J.G. Chen, and S. Pandelov Trends in the exchange current for hydrogen evolution J Electrochem Soc 152 2005 J23-6