SCOPUS 정보 검색 플랫폼

Volumn 423, Issue , 2013, Pages 62-72

Structural models of activated γ-alumina surfaces revisited: Thermodynamics, NMR and IR spectroscopies from ab initio calculations

(7) Ferreira, Ary R a Küçükbenli, Emine b De Gironcoli, Stefano c,d Souza, Wladmir F e Chiaro, Sandra Shirley X e Konstantinova, Elena f Leitão, Alexandre A a

a FEDERAL UNIVERSITY OF JUIZ DE FORA (Brazil)

b EPFL (Switzerland)

c SISSA (Italy)

d IOM CNR LABORATORIO TASC (Italy)

e PETROBRAS (Brazil)

f Department of Natural Sciences ^* (Brazil)

Author keywords

Activation; MAS NMR; Surfaces; Thermal treatment; Alumina

Indexed keywords

EID: 84885637380 PISSN: 03010104 EISSN: None Source Type: Journal
DOI: 10.1016/j.chemphys.2013.06.024 Document Type: Article

Times cited : (29)

References (59)

1
- 84860630872
- W. El-Nadjar, M. Bonne, E. Trela, L. Rouleau, A. Mino, S. Hocine, E. Payen, C. Lancelot, C. Lamonier, P. Blanchard, X. Courtois, F. Can, D. Duprez, S. Royer, Micropor. Mesopor. Mater. 158 (2012) 88.
- (2012) Micropor. Mesopor. Mater. , vol.158 , pp. 88
- El-Nadjar, W.¹ Bonne, M.² Trela, E.³ Rouleau, L.⁴ Mino, A.⁵ Hocine, S.⁶ Payen, E.⁷ Lancelot, C.⁸ Lamonier, C.⁹ Blanchard, P.¹⁰ Courtois, X.¹¹ Can, F.¹² Duprez, D.¹³ Royer, S.¹⁴

2
- 84855940084
- B. Youssef, Y. Creff, N. Petit, Comput. Chem. Eng. 36 (2012) 255.
- (2012) Comput. Chem. Eng. , vol.36 , pp. 255
- Youssef, B.¹ Creff, Y.² Petit, N.³

3
- 34347381276
- L.A. O'Dell, S.L.P. Savin, A.V. Chadwick, M.E. Smith, Solid State Nucl. Magn. Reson. 31 (2007) 169.
- (2007) Solid State Nucl. Magn. Reson. , vol.31 , pp. 169
- O'Dell, L.A.¹ Savin, S.L.P.² Chadwick, A.V.³ Smith, M.E.⁴

4
- 84865708446
- R. Wischert, P. Laurent, C. Coperet, F. Delbecq, P. Sautet, J. Am. Chem. Soc. 134 (2012) 14430.
- (2012) J. Am. Chem. Soc. , vol.134 , pp. 14430
- Wischert, R.¹ Laurent, P.² Coperet, C.³ Delbecq, F.⁴ Sautet, P.⁵

5
- 47649086882
- E. Finocchio, G. Garuti, M. Baldi, G. Busca, Chemosphere 72 (2008) 1659.
- (2008) Chemosphere , vol.72 , pp. 1659
- Finocchio, E.¹ Garuti, G.² Baldi, M.³ Busca, G.⁴

6
- 33746060130
- J. Joubert, F. Delbecq, P. Sautet, E. Le Roux, M. Taoufik, C. Thieuleux, F. Blanc, C. Coperet, J. Thivolle-Cazat, J. Basset, J. Am. Chem. Soc. 128 (2006) 9157.
- (2006) J. Am. Chem. Soc. , vol.128 , pp. 9157
- Joubert, J.¹ Delbecq, F.² Sautet, P.³ Le Roux, E.⁴ Taoufik, M.⁵ Thieuleux, C.⁶ Blanc, F.⁷ Coperet, C.⁸ Thivolle-Cazat, J.⁹ Basset, J.¹⁰

7
- 79955601721
- A.R. Ferreira, M.J.F. Martins, E. Konstantinova, R.B. Capaz, W.F. Souza, S.X. Chiaro, A.A. Leitäo, J. Solid State Chem. 184 (2011) 1105.
- (2011) J. Solid State Chem. , vol.184 , pp. 1105
- Ferreira, A.R.¹ Martins, M.J.F.² Konstantinova, E.³ Capaz, R.B.⁴ Souza, W.F.⁵ Chiaro, S.X.⁶ Leitäo, A.A.⁷

8
- 84855392633
- A.R. Ferreira, E. Kücükbenli, A.A. Leitäo, S. de Gironcoli, Phys. Rev. B 84 (2011) 235119.
- (2011) Phys. Rev. B , vol.84 , pp. 235119
- Ferreira, A.R.¹ Kücükbenli, E.² Leitäo, A.A.³ De Gironcoli, S.⁴

9
- 0001385856
- A.A. Tsyganenko, V.N. Filimonov, J. Mol. Struct. 19 (1973) 579.
- (1973) J. Mol. Struct. , vol.19 , pp. 579
- Tsyganenko, A.A.¹ Filimonov, V.N.²

10
- 0017927104
- H. Knözinger, P. Ratnasamy, Catal. Rev., Sci. Eng. 17 (1978) 31.
- (1978) Catal. Rev. Sci. Eng. , vol.17 , pp. 31
- Knözinger, H.¹ Ratnasamy, P.²

11
- 0002376524
- E.C. DeCanio, J.C. Edwards, J.W. Bruno, J. Catal. 148 (1994) 76.
- (1994) J. Catal. , vol.148 , pp. 76
- Decanio, E.C.¹ Edwards, J.C.² Bruno, J.W.³

12
- 0001890082
- J. Hietala, A. Root, P. Knuuttila, J. Catal. 150 (1994) 46.
- (1994) J. Catal. , vol.150 , pp. 46
- Hietala, J.¹ Root, A.² Knuuttila, P.³

13
- 0037079113
- W. Zhang, M. Sun, R. Prins, J. Phys. Chem. B 106 (2002) 11805.
- (2002) J. Phys. Chem. B , vol.106 , pp. 11805
- Zhang, W.¹ Sun, M.² Prins, R.³

14
- 34548462014
- J.H. Kwak, J.Z. Hu, D.H. Kim, J. Szanyi, C.H.F. Peden, J. Catal. 251 (2007) 189.
- (2007) J. Catal. , vol.251 , pp. 189
- Kwak, J.H.¹ Hu, J.Z.² Kim, D.H.³ Szanyi, J.⁴ Peden, C.H.F.⁵

15
- 68349096214
- G.W. Wagner, R.A. Fry, J. Phys. Chem. C 113 (2009) 13352.
- (2009) J. Phys. Chem. C , vol.113 , pp. 13352
- Wagner, G.W.¹ Fry, R.A.²

16
- 79959810170
- N. Huittinen, P. Sarv, J. Lehto, J. Colloid Interf. Sci. 361 (2011) 252.
- (2011) J. Colloid Interf. Sci. , vol.361 , pp. 252
- Huittinen, N.¹ Sarv, P.² Lehto, J.³

17
- 84855905942
- M. Delgado, F. Delbecq, C.C. Santini, F. Lefebvre, S. Norsic, P. Putaj, P. Sautet, J. Basset, J. Phys. Chem. C 116 (2012) 834.
- (2012) J. Phys. Chem. C , vol.116 , pp. 834
- Delgado, M.¹ Delbecq, F.² Santini, C.C.³ Lefebvre, F.⁴ Norsic, S.⁵ Putaj, P.⁶ Sautet, P.⁷ Basset, J.⁸

18
- 33845184410
- H.D. Morris, P.D. Ellis, J. Am. Chem. Soc. 111 (1989) 6045.
- (1989) J. Am. Chem. Soc. , vol.111 , pp. 6045
- Morris, H.D.¹ Ellis, P.D.²

19
- 0000841186
- B.A. Huggins, P.D. Ellis, J. Am. Chem. Soc. 114 (1992) 2098.
- (1992) J. Am. Chem. Soc. , vol.114 , pp. 2098
- Huggins, B.A.¹ Ellis, P.D.²

20
- 0342720047
- D. Coster, A.L. Blumenfeld, J.J. Fripiat, J. Phys. Chem. 98 (1994) 6201.
- (1994) J. Phys. Chem. , vol.98 , pp. 6201
- Coster, D.¹ Blumenfeld, A.L.² Fripiat, J.J.³

21
- 3042845370
- M. Digne, P. Sautet, P. Raybaud, P. Euzen, H. Toulhoat, J. Catal. 226 (2004) 54.
- (2004) J. Catal. , vol.226 , pp. 54
- Digne, M.¹ Sautet, P.² Raybaud, P.³ Euzen, P.⁴ Toulhoat, H.⁵

22
- 0035822177
- X. Krokidis, P. Raybaud, A. Gobichon, B. Rebours, P. Euzen, H. Toulhoat, J. Phys. Chem. B 105 (2001) 5121.
- (2001) J. Phys. Chem. B , vol.105 , pp. 5121
- Krokidis, X.¹ Raybaud, P.² Gobichon, A.³ Rebours, B.⁴ Euzen, P.⁵ Toulhoat, H.⁶

23
- 84885626568
- P. Giannozzi et al., http://www.quantum-espresso.Org.
- Giannozzi, P.¹

24
- 10644250257
- P. Hohenberg, W. Kohn, Phys. Rev. 136 (1964) B864.
- (1964) Phys. Rev. , vol.136
- Hohenberg, P.¹ Kohn, W.²

25
- 0042113153
- W. Kohn, Phys. Rev. 140 (1965) A1133.
- (1965) Phys. Rev. , vol.140
- Kohn, W.¹

26
- 1842816907
- H.J. Monkhorst, Phys. Rev. B 13 (1976) 5188.
- (1976) Phys. Rev. B , vol.13 , pp. 5188
- Monkhorst, H.J.¹

27
- 77951091520
- D. Vanderbilt, Phys. Rev. B 41 (1990) 7893.
- (1990) Phys. Rev. B , vol.41 , pp. 7893
- Vanderbilt, D.¹

28
- 25744460922
- P.E. Blöchl, Phys. Rev. B 50 (1994) 17953.
- (1994) Phys. Rev. B , vol.50 , pp. 17953
- Blöchl, P.E.¹

29
- 33645898818
- J.P. Perdew, Y. Wang, Phys. Rev. B 45 (1992) 13244.
- (1992) Phys. Rev. B , vol.45 , pp. 13244
- Perdew, J.P.¹ Wang, Y.²

30
- 4243943295
- J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865.
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

31
- 85029400214
- Y. Zhang, W. Yang, Phys. Rev. Lett. 80 (1998) 890.
- (1998) Phys. Rev. Lett. , vol.80 , pp. 890
- Zhang, Y.¹ Yang, W.²

32
- 3242718844
- M. Dion, H. Rydberg, E. Schröder, D.C. Langreth, B.I. Lundqvist, Phys. Rev. Lett. 92 (2004) 246401.
- (2004) Phys. Rev. Lett. , vol.92 , pp. 246401
- Dion, M.¹ Rydberg, H.² Schröder, E.³ Langreth, D.C.⁴ Lundqvist, B.I.⁵

33
- 34648834821
- T. Thonhauser, V.R. Cooper, S. Li, A. Puzder, P. Hyldgaard, D.C. Langreth, Phys. Rev. B 76 (2007) 125112.
- (2007) Phys. Rev. B , vol.76 , pp. 125112
- Thonhauser, T.¹ Cooper, V.R.² Li, S.³ Puzder, A.⁴ Hyldgaard, P.⁵ Langreth, D.C.⁶

34
- 84991921250
- S. Baroni, P. Giannozzi, A. Testa, Phys. Rev. Lett. 1987 (1861) 58.
- (1861) Phys. Rev. Lett. , vol.1987 , pp. 58
- Baroni, S.¹ Giannozzi, P.² Testa, A.³

35
- 0035535380
- S. Baroni, S. de Gironcoli, Rev. Mod. Phys. 73 (2001) 515.
- (2001) Rev. Mod. Phys. , vol.73 , pp. 515
- Baroni, S.¹ De Gironcoli, S.²

36
- 33748544874
- X. Gonze, Phys. Rev. A 52 (1995) 1096.
- (1995) Phys. Rev. A , vol.52 , pp. 1096
- Gonze, X.¹

37
- 0001048838
- L. Bengtsson, Phys. Rev. B 59 (1999) 12301.
- (1999) Phys. Rev. B , vol.59 , pp. 12301
- Bengtsson, L.¹

38
- 0034900588
- C.J. Pickard, F. Mauri, Phys. Rev. B 63 (2001) 245101.
- (2001) Phys. Rev. B , vol.63 , pp. 245101
- Pickard, C.J.¹ Mauri, F.²

39
- 34347399805
- J.R. Yates, C.J. Pickard, F. Mauri, Phys. Rev. B 76 (2007) 024401.
- (2007) Phys. Rev. B , vol.76 , pp. 024401
- Yates, J.R.¹ Pickard, C.J.² Mauri, F.³

40
- 84885606599
- D. Ceresoli et al., http://qe-forge.org/projects/qe-gipaw/.
- Ceresoli, D.¹

41
- 84885636836
- PW91: 31.2 ppm; PBE: 31.2 ppm; revPBE: 31.2 ppm; vdW-DF: 31.6 ppm
- PW91: 31.2 ppm; PBE: 31.2 ppm; revPBE: 31.2 ppm; vdW-DF: 31.6 ppm.

42
- 67349108869
- T.F. Kemp, M.E. Smith, Solid State Nucl. Magn. Reson. 35 (2009) 243.
- (2009) Solid State Nucl. Magn. Reson. , vol.35 , pp. 243
- Kemp, T.F.¹ Smith, M.E.²

43
- 77955567469
- C. Chizallet, M. Digne, C. Arrouvel, P. Raybaud, F. Delbecq, G. Costentin, M. Che, P. Sautet, H. Toulhoat, Top. Catal. 52 (2009) 1005.
- (2009) Top. Catal. , vol.52 , pp. 1005
- Chizallet, C.¹ Digne, M.² Arrouvel, C.³ Raybaud, P.⁴ Delbecq, F.⁵ Costentin, G.⁶ Che, M.⁷ Sautet, P.⁸ Toulhoat, H.⁹

44
- 0000877052
- Y. Cesteros, P. Salagre, F. Medina, J.E. Sueiras, Chem. Mater. 11 (1999) 123.
- (1999) Chem. Mater. , vol.11 , pp. 123
- Cesteros, Y.¹ Salagre, P.² Medina, F.³ Sueiras, J.E.⁴

45
- 84955807756
- H. Saalfeld, M. Wedde, Z. Kristallogr. 139 (1974) 129.
- (1974) Z. Kristallogr. , vol.139 , pp. 129
- Saalfeld, H.¹ Wedde, M.²

46
- 84855874073
- R.S. Alvim, I. Borges, D.G. Costa, A.A. Leitäo, J. Phys. Chem. C 116 (2012) 738.
- (2012) J. Phys. Chem. C , vol.116 , pp. 738
- Alvim, R.S.¹ Borges, I.² Costa, D.G.³ Leitäo, A.A.⁴

47
- 0030694321
- X. Liu, R.E. Truitt, J. Am. Chem. Soc. 119 (1997) 9856.
- (1997) J. Am. Chem. Soc. , vol.119 , pp. 9856
- Liu, X.¹ Truitt, R.E.²

48
- 0001214106
- A.A. Tsyganenko, P.P. Mardilovich, J. Chem. Soc., Faraday Trans. 92 (1996) 4843.
- (1996) J. Chem. Soc., Faraday Trans. , vol.92 , pp. 4843
- Tsyganenko, A.A.¹ Mardilovich, P.P.²

49
- 0030632978
- C.L. Perrin, J.B. Nielson, Annu. Rev. Phys. Chem. 48 (1997) 511.
- (1997) Annu. Rev. Phys. Chem. , vol.48 , pp. 511
- Perrin, C.L.¹ Nielson, J.B.²

50
- 33748483055
- C.L. Perrin, J.S. Lau, J. Am. Chem. Soc. 128 (2006) 11820.
- (2006) J. Am. Chem. Soc. , vol.128 , pp. 11820
- Perrin, C.L.¹ Lau, J.S.²

51
- 38149068995
- C. Chizallet, G. Costentin, H. Lauron-Pernot, M. Che, C. Bonhomme, J. Maquet, F. Delbecq, P. Sautet, J. Phys. Chem. C 111 (2007) 18279.
- (2007) J. Phys. Chem. C , vol.111 , pp. 18279
- Chizallet, C.¹ Costentin, G.² Lauron-Pernot, H.³ Che, M.⁴ Bonhomme, C.⁵ Maquet, J.⁶ Delbecq, F.⁷ Sautet, P.⁸

52
- 84863834063
- E. Brunner, H.G. Karge, H. Pfeifer, Z. Phys. Chem. 176 (1992) 173.
- (1992) Phys. Chem. , vol.176 , pp. 173
- Brunner, E.¹ Karge, H.G.² Pfeifer, Z.H.³

53
- 35748966751
- John Wiley & Sons Ltd, Chichester, England
- J.W. Steed, D.R. Turner, K.J. Wallace, Core concepts in supramolecularchemistry and nanochemistry, John Wiley & Sons Ltd, Chichester, England, 2007.
- (2007) Core Concepts in Supramolecularchemistry and Nanochemistry
- Steed, J.W.¹ Turner, D.R.² Wallace, K.J.³

54
- 84855199192
- I. Hamada, S. Meng, Chem. Phys. Lett. 521 (2012) 161.
- (2012) Chem. Phys. Lett. , vol.521 , pp. 161
- Hamada, I.¹ Meng, S.²

55
- 0037816133
- G. Piedra, J.J. Fitzgerald, N. Dando, S.F. Dec, G.E. Maciel, InOrg. Chem. 35 (1996) 3474.
- (1996) InOrg. Chem. , vol.35 , pp. 3474
- Piedra, G.¹ Fitzgerald, J.J.² Dando, N.³ Dec, S.F.⁴ Maciel, G.E.⁵

56
- 33645139673
- E. Balan, M. Lazzeri, G. Morin, F. Mauri, American Mineralogist 91 (2006) 115.
- (2006) American Mineralogist , vol.91 , pp. 115
- Balan, E.¹ Lazzeri, M.² Morin, G.³ Mauri, F.⁴

57
- 84885586531
- M.K. Sabbe, M. Reyniers, K; Catal. Sci. Technol. 2012 (2010) 2.
- (2010) Catal. Sci. Technol. , vol.2012 , pp. 2
- Sabbe, M.K.¹ Reyniers, K.M.²

58
- 33751284398
- Ph.D. thesis, Curtin University of Technology
- G. Paglia, Determination of the structure of gamma-alumina using empirical and first principles calculations combined with supporting experiments, Ph.D. thesis, Curtin University of Technology, 2012.
- (2012) Determination of the Structure of Gamma-alumina Using Empirical and First Principles Calculations Combined with Supporting Experiments
- Paglia, G.¹

59
- 28344450125
- G. Paglia, A.L. Rohl, C.E. Buckley, J.D. Gale, Phys. Rev. B 71 (2005) 224115.
- (2005) Phys. Rev. B , vol.71 , pp. 224115
- Paglia, G.¹ Rohl, A.L.² Buckley, C.E.³ Gale, J.D.⁴

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.