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Journal of Catalysis

Volumn 289, Issue , 2012, Pages 127-139

Reaction path analysis of propane selective oxidation over V 2O 5 and V 2O 5/TiO 2

(3) Alexopoulos, Konstantinos a Reyniers, Marie Franoise a Marin, Guy B a

a GHENT UNIVERSITY (Belgium)

Author keywords

CH bond activation; DFT; Monolayer vanadia; Oxygen sites; Propane dehydrogenation; V 2O 5 TiO 2 catalyst

Indexed keywords

CH-BOND ACTIVATION; DFT; OXYGEN SITE; PROPANE DEHYDROGENATION; VANADIA;

ACETONE; ACTIVATION ENERGY; CATALYST SELECTIVITY; CHEMICAL BONDS; CHEMISORPTION; DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; HYDROGEN; MONOLAYERS; OXIDATION; OXYGEN; PROPANE; PROPYLENE; REGRESSION ANALYSIS; VANADIUM COMPOUNDS;

TITANIUM DIOXIDE;

EID: 84859777005 PISSN: 00219517 EISSN: 10902694 Source Type: Journal
DOI: 10.1016/j.jcat.2012.01.019 Document Type: Article

Times cited : (80)

References (77)

1
- 15044349284
- E. Heracleous, M. Machli, A.A. Lemonidou, and I.A. Vasalos J. Mol. Catal. A 232 2005 29
- (2005) J. Mol. Catal. A , vol.232 , pp. 29
- Heracleous, E.¹ MacHli, M.² Lemonidou, A.A.³ Vasalos, I.A.⁴

2
- 0034677557
- K. Chen, A.T. Bell, and E. Iglesia J. Phys. Chem. B 104 2000 1292
- (2000) J. Phys. Chem. B , vol.104 , pp. 1292
- Chen, K.¹ Bell, A.T.² Iglesia, E.³

3
- 0036353493
- M.D. Argyle, K. Chen, A.T. Bell, and E. Iglesia J. Catal. 208 2002 139
- (2002) J. Catal. , vol.208 , pp. 139
- Argyle, M.D.¹ Chen, K.² Bell, A.T.³ Iglesia, E.⁴

4
- 0000467534
- V.A. Zazhigalov, J. Haber, J. Stoch, I.V. Bacherikova, G.A. Komashko, and A.I. Pyatnitskaya Appl. Catal. A 134 1996 225
- (1996) Appl. Catal. A , vol.134 , pp. 225
- Zazhigalov, V.A.¹ Haber, J.² Stoch, J.³ Bacherikova, I.V.⁴ Komashko, G.A.⁵ Pyatnitskaya, A.I.⁶

5
- 0035742007
- D. Wang, and M.A. Barteau J. Catal. 197 2001 17
- (2001) J. Catal. , vol.197 , pp. 17
- Wang, D.¹ Barteau, M.A.²

6
- 27844606840
- M. Hävecker, N. Pinna, K. Weiß, H. Sack-Kongehl, R.E. Jentoft, D. Wang, M. Swoboda, U. Wild, M. Niederberger, J. Urban, D.S. Su, and R. Schlögl J. Catal. 236 2005 221
- (2005) J. Catal. , vol.236 , pp. 221
- Hävecker, M.¹ Pinna, N.² Weiß, K.³ Sack-Kongehl, H.⁴ Jentoft, R.E.⁵ Wang, D.⁶ Swoboda, M.⁷ Wild, U.⁸ Niederberger, M.⁹ Urban, J.¹⁰ Su, D.S.¹¹ Schlögl, R.¹²

7
- 0026873118
- M.G. Nobbenhuis, A. Baiker, P. Barnickel, and A. Wokaun Appl. Catal. A 85 1992 157
- (1992) Appl. Catal. A , vol.85 , pp. 157
- Nobbenhuis, M.G.¹ Baiker, A.² Barnickel, P.³ Wokaun, A.⁴

8
- 0001403705
- C.R. Dias, M.F. Portela, and G.C. Bond J. Catal. 157 1995 344
- (1995) J. Catal. , vol.157 , pp. 344
- Dias, C.R.¹ Portela, M.F.² Bond, G.C.³

9
- 0031249180
- G. Creten, F.-D. Kopinke, and G.F. Froment Can. J. Chem. Eng. 75 1997 882
- (1997) Can. J. Chem. Eng. , vol.75 , pp. 882
- Creten, G.¹ Kopinke, F.-D.² Froment, G.F.³

10
- 65749112823
- P.M. Heynderickx, J.W. Thybaut, H. Poelman, D. Poelman, and G.B. Marin Appl. Catal. B 90 2009 295
- (2009) Appl. Catal. B , vol.90 , pp. 295
- Heynderickx, P.M.¹ Thybaut, J.W.² Poelman, H.³ Poelman, D.⁴ Marin, G.B.⁵

11
- 0000452141
- T. Blasco, and J.M. López Nieto Appl. Catal. A 157 1997 117
- (1997) Appl. Catal. A , vol.157 , pp. 117
- Blasco, T.¹ López Nieto, J.M.²

12
- 0001105992
- K. Chen, A. Khodakov, J. Yang, A.T. Bell, and E. Iglesia J. Catal. 186 1999 325
- (1999) J. Catal. , vol.186 , pp. 325
- Chen, K.¹ Khodakov, A.² Yang, J.³ Bell, A.T.⁴ Iglesia, E.⁵

13
- 0000799676
- K. Tamara, S. Yoshida, S. Ishida, and H. Kakioka Bull. Chem. Soc. Jpn. 41 1968 2840
- (1968) Bull. Chem. Soc. Jpn. , vol.41 , pp. 2840
- Tamara, K.¹ Yoshida, S.² Ishida, S.³ Kakioka, H.⁴

14
- 0020133530
- A. Andersson Solid State Chem. 42 1982 263
- (1982) Solid State Chem. , vol.42 , pp. 263
- Andersson, A.¹

15
- 33845377628
- K. Mori, A. Miyamoto, and Y. Murakami J. Phys. Chem. 89 1985 4265
- (1985) J. Phys. Chem. , vol.89 , pp. 4265
- Mori, K.¹ Miyamoto, A.² Murakami, Y.³

16
- 0001740202
- S.T. Oyama J. Catal. 128 1991 210
- (1991) J. Catal. , vol.128 , pp. 210
- Oyama, S.T.¹

17
- 0036309489
- K. Chen, A.T. Bell, and E. Iglesia J. Catal. 209 2002 35
- (2002) J. Catal. , vol.209 , pp. 35
- Chen, K.¹ Bell, A.T.² Iglesia, E.³

18
- 0001307781
- J.G. Eon, R. Olier, and J.C. Volta J. Catal. 145 1994 318
- (1994) J. Catal. , vol.145 , pp. 318
- Eon, J.G.¹ Olier, R.² Volta, J.C.³

19
- 33751554202
- R. Ramirez, B. Casal, L. Utrera, and E. Ruiz-Hitzky J. Phys. Chem. 94 1990 8960
- (1990) J. Phys. Chem. , vol.94 , pp. 8960
- Ramirez, R.¹ Casal, B.² Utrera, L.³ Ruiz-Hitzky, E.⁴

20
- 34248340097
- X. Rozanska, R. Fortrie, and J. Sauer J. Phys. Chem. C 111 2007 6041
- (2007) J. Phys. Chem. C , vol.111 , pp. 6041
- Rozanska, X.¹ Fortrie, R.² Sauer, J.³

21
- 34247389311
- M.-J. Cheng, K. Chenoweth, J. Oxgaard, A. van Duin, and W.A. Goddard III J. Phys. Chem. C 111 2007 5115
- (2007) J. Phys. Chem. C , vol.111 , pp. 5115
- Cheng, M.-J.¹ Chenoweth, K.² Oxgaard, J.³ Van Duin, A.⁴ Goddard Iii, W.A.⁵

22
- 42649138292
- X. Rozanska, E.V. Kondratenko, and J. Sauer J. Catal. 256 2008 84
- (2008) J. Catal. , vol.256 , pp. 84
- Rozanska, X.¹ Kondratenko, E.V.² Sauer, J.³

23
- 33748077137
- H. Fu, Z.-P. Liu, Z.-H. Li, W.-N. Wang, and K.-N. Fan J. Am. Chem. Soc. 128 2006 11114
- (2006) J. Am. Chem. Soc. , vol.128 , pp. 11114
- Fu, H.¹ Liu, Z.-P.² Li, Z.-H.³ Wang, W.-N.⁴ Fan, K.-N.⁵

24
- 33646421140
- P.C. Redfern, P. Zapol, M. Sternberg, S.P. Adiga, S.A. Zygmunt, and L.A. Curtiss J. Phys. Chem. B 110 2006 8363
- (2006) J. Phys. Chem. B , vol.110 , pp. 8363
- Redfern, P.C.¹ Zapol, P.² Sternberg, M.³ Adiga, S.P.⁴ Zygmunt, S.A.⁵ Curtiss, L.A.⁶

25
- 0034510142
- F. Gilardoni, A.T. Bell, A. Chakraborty, and P. Boulet J. Phys. Chem. B 104 2000 12250
- (2000) J. Phys. Chem. B , vol.104 , pp. 12250
- Gilardoni, F.¹ Bell, A.T.² Chakraborty, A.³ Boulet, P.⁴

26
- 77958039388
- N.H. Nguyen, T.H. Tran, M.T. Nguyen, and M.C. Le Int. J. Quant. Chem. 110 2010 2653
- (2010) Int. J. Quant. Chem. , vol.110 , pp. 2653
- Nguyen, N.H.¹ Tran, T.H.² Nguyen, M.T.³ Le, M.C.⁴

27
- 33746309765
- S. Feyel, D. Schröder, X. Rozanska, J. Sauer, and H. Schwarz Angew. Chem. Int. Ed. 45 2006 4677
- (2006) Angew. Chem. Int. Ed. , vol.45 , pp. 4677
- Feyel, S.¹ Schröder, D.² Rozanska, X.³ Sauer, J.⁴ Schwarz, H.⁵

28
- 33746299771
- S. Feyel, D. Schröder, X. Rozanska, J. Sauer, and H. Schwarz Angew. Chem. Int. Ed. 45 2006 4681
- (2006) Angew. Chem. Int. Ed. , vol.45 , pp. 4681
- Feyel, S.¹ Schröder, D.² Rozanska, X.³ Sauer, J.⁴ Schwarz, H.⁵

29
- 0141842540
- M. Engeser, M. Schlangen, D. Schröder, H. Schwarz, T. Yumura, and K. Yoshizawa Organometallics 22 2003 3933
- (2003) Organometallics , vol.22 , pp. 3933
- Engeser, M.¹ Schlangen, M.² Schröder, D.³ Schwarz, H.⁴ Yumura, T.⁵ Yoshizawa, K.⁶

30
- 70350430445
- X. Rozanska, and J. Sauer J. Phys. Chem. A 113 2009 11586
- (2009) J. Phys. Chem. A , vol.113 , pp. 11586
- Rozanska, X.¹ Sauer, J.²

31
- 23744433739
- J. Döbler, M. Pritzsche, and J. Sauer J. Am. Chem. Soc. 127 2005 10861
- (2005) J. Am. Chem. Soc. , vol.127 , pp. 10861
- Döbler, J.¹ Pritzsche, M.² Sauer, J.³

32
- 51749107997
- A. Goodrow, and A.T. Bell J. Phys. Chem. C 112 2008 13204
- (2008) J. Phys. Chem. C , vol.112 , pp. 13204
- Goodrow, A.¹ Bell, A.T.²

33
- 35548966055
- A. Goodrow, and A.T. Bell J. Phys. Chem. C 111 2007 14753
- (2007) J. Phys. Chem. C , vol.111 , pp. 14753
- Goodrow, A.¹ Bell, A.T.²

34
- 77950577580
- P. González-Navarrete, L. Gracia, M. Calatayud, and J. Andrés J. Phys. Chem. C 114 2010 6039
- (2010) J. Phys. Chem. C , vol.114 , pp. 6039
- González-Navarrete, P.¹ Gracia, L.² Calatayud, M.³ Andrés, J.⁴

35
- 50849102648
- X. Rozanska, and J. Sauer Int. J. Quant. Chem. 108 2008 2223
- (2008) Int. J. Quant. Chem. , vol.108 , pp. 2223
- Rozanska, X.¹ Sauer, J.²

36
- 77649148681
- X.-L. Ding, W. Xue, Y.-P. Ma, Y.-X. Zhao, X.-N. Wu, and S.-G. He J. Phys. Chem. C 114 2010 3161
- (2010) J. Phys. Chem. C , vol.114 , pp. 3161
- Ding, X.-L.¹ Xue, W.² Ma, Y.-P.³ Zhao, Y.-X.⁴ Wu, X.-N.⁵ He, S.-G.⁶

37
- 76749161272
- W.C. Vining, A. Goodrow, J. Strunk, and A.T. Bell J. Catal. 270 2010 163
- (2010) J. Catal. , vol.270 , pp. 163
- Vining, W.C.¹ Goodrow, A.² Strunk, J.³ Bell, A.T.⁴

38
- 0000082421
- V. Eyert, and K.-H. Höck Phys. Rev. B 57 1998 12727
- (1998) Phys. Rev. B , vol.57 , pp. 12727
- Eyert, V.¹ Höck, K.-H.²

39
- 37649029002
- M.V. Ganduglia-Pirovano, and J. Sauer Phys. Rev. B 70 2004 045422
- (2004) Phys. Rev. B , vol.70 , pp. 045422
- Ganduglia-Pirovano, M.V.¹ Sauer, J.²

40
- 2942570066
- W. Gao, C.M. Wang, H.Q. Wang, V.E. Henrich, and E.I. Altman Surf. Sci. 559 2004 201
- (2004) Surf. Sci. , vol.559 , pp. 201
- Gao, W.¹ Wang, C.M.² Wang, H.Q.³ Henrich, V.E.⁴ Altman, E.I.⁵

41
- 77649085044
- K. Alexopoulos, P. Hejduk, M. Witko, M.-F. Reyniers, and G.B. Marin J. Phys. Chem. C 114 2010 3115
- (2010) J. Phys. Chem. C , vol.114 , pp. 3115
- Alexopoulos, K.¹ Hejduk, P.² Witko, M.³ Reyniers, M.-F.⁴ Marin, G.B.⁵

42
- 66849132531
- J.F. Weaver, S.P. Devarajan, and C. Hakanoglu J. Phys. Chem. C 113 2009 9773
- (2009) J. Phys. Chem. C , vol.113 , pp. 9773
- Weaver, J.F.¹ Devarajan, S.P.² Hakanoglu, C.³

43
- 35949007146
- G. Kresse, and J. Hafner Phys. Rev. B 48 1993 13115
- (1993) Phys. Rev. B , vol.48 , pp. 13115
- Kresse, G.¹ Hafner, J.²

44
- 0030190741
- G. Kresse, and J. Furthmüller J. Comput. Mater. Sci. 6 1996 15
- (1996) J. Comput. Mater. Sci. , vol.6 , pp. 15
- Kresse, G.¹ Furthmüller, J.²

45
- 25744460922
- P.E. Blöchl Phys. Rev. B 50 1994 17953
- (1994) Phys. Rev. B , vol.50 , pp. 17953
- Blöchl, P.E.¹

46
- 0011236321
- G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
- (1999) Phys. Rev. B , vol.59 , pp. 1758
- Kresse, G.¹ Joubert, D.²

47
- 4243943295
- J.P. Perdew, K. Burke, and 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

48
- 0002641483
- M. Witko Catal. Today 32 1996 89
- (1996) Catal. Today , vol.32 , pp. 89
- Witko, M.¹

49
- 0000327364
- G. Henkelman, and H. Jónsson J. Chem. Phys. 111 1999 7010
- (1999) J. Chem. Phys. , vol.111 , pp. 7010
- Henkelman, G.¹ Jónsson, H.²

50
- 1842816907
- H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
- (1976) Phys. Rev. B , vol.13 , pp. 5188
- Monkhorst, H.J.¹ Pack, J.D.²

51
- 0642303361
- A. De Vita, and M.J. Gillan J. Phys.: Condens. Matter 3 1991 6225
- (1991) J. Phys.: Condens. Matter , vol.3 , pp. 6225
- De Vita, A.¹ Gillan, M.J.²

52
- 33750559983
- S. Grimme J. Comput. Chem. 27 2006 1787
- (2006) J. Comput. Chem. , vol.27 , pp. 1787
- Grimme, S.¹

53
- 50149091940
- T. Kerber, M. Sierka, and J. Sauer J. Comput. Chem. 29 2008 2088
- (2008) J. Comput. Chem. , vol.29 , pp. 2088
- Kerber, T.¹ Sierka, M.² Sauer, J.³

54
- 53549105509
- D.O. Scanlon, A. Walsh, B.J. Morgan, and G.W. Watson J. Phys. Chem. C 112 2008 9903
- (2008) J. Phys. Chem. C , vol.112 , pp. 9903
- Scanlon, D.O.¹ Walsh, A.² Morgan, B.J.³ Watson, G.W.⁴

55
- 40949095952
- F. Tran, J. Schweifer, P. Blaha, K. Schwarz, and P. Novak Phys. Rev. B 77 2008 085123
- (2008) Phys. Rev. B , vol.77 , pp. 085123
- Tran, F.¹ Schweifer, J.² Blaha, P.³ Schwarz, K.⁴ Novak, P.⁵

56
- 79952820842
- S. Chretien, and H. Metiu J. Phys. Chem. C 115 2011 4696
- (2011) J. Phys. Chem. C , vol.115 , pp. 4696
- Chretien, S.¹ Metiu, H.²

57
- 34248679307
- S. Laubach, P.C. Schmidt, A. Thissen, F.J. Fernandez-Madrigal, Q.H. Wu, W. Jaegermann, M. Klemm, and S. Horn Phys. Chem. Chem. Phys. 9 2007 2564
- (2007) Phys. Chem. Chem. Phys. , vol.9 , pp. 2564
- Laubach, S.¹ Schmidt, P.C.² Thissen, A.³ Fernandez-Madrigal, F.J.⁴ Wu, Q.H.⁵ Jaegermann, W.⁶ Klemm, M.⁷ Horn, S.⁸

58
- 0004157499
- Oxford University Press
- R.F.W. Bader Atoms in Molecules - A Quantum Theory 1990 Oxford University Press
- (1990) Atoms in Molecules - A Quantum Theory
- Bader, R.F.W.¹

59
- 33745166359
- G. Henkelman, A. Arnaldsson, and H. Jónsson Comput. Mater. Sci. 36 2006 254
- (2006) Comput. Mater. Sci. , vol.36 , pp. 254
- Henkelman, G.¹ Arnaldsson, A.² Jónsson, H.³

60
- 0034163480
- A. Kämper, A. Auroux, and M. Baerns Phys. Chem. Chem. Phys. 2 2000 1069
- (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 1069
- Kämper, A.¹ Auroux, A.² Baerns, M.³

61
- 0031979212
- S. Shaik, M. Filatov, D. Schröder, and H. Schwarz Chem. Eur. J. 4 1998 193
- (1998) Chem. Eur. J. , vol.4 , pp. 193
- Shaik, S.¹ Filatov, M.² Schröder, D.³ Schwarz, H.⁴

62
- 0036802621
- S. Shaik, S.P. De Visser, F. Ogliaro, H. Schwarz, and D. Schröder Curr. Opin. Chem. Biol. 6 2002 556
- (2002) Curr. Opin. Chem. Biol. , vol.6 , pp. 556
- Shaik, S.¹ De Visser, S.P.² Ogliaro, F.³ Schwarz, H.⁴ Schröder, D.⁵

63
- 79958095513
- D. Rutkowska-Zbik, M. Witko, and E.M. Serwicka Catal. Today 169 2011 10
- (2011) Catal. Today , vol.169 , pp. 10
- Rutkowska-Zbik, D.¹ Witko, M.² Serwicka, E.M.³

64
- 0037743696
- CRC Press Boca Raton, Fla.
- Y.-R. Luo Handbook of Bond Dissociation Energies in Organic Compounds 2003 CRC Press Boca Raton, Fla.
- (2003) Handbook of Bond Dissociation Energies in Organic Compounds
- Luo, Y.-R.¹

65
- 5244255090
- F.M. Bickelhaupt J. Comput. Chem. 20 1999 114
- (1999) J. Comput. Chem. , vol.20 , pp. 114
- Bickelhaupt, F.M.¹

66
- 42649131011
- H.-Y. Li, Y.-L. Guo, Y. Guo, G.-Z. Lu, and P. Hu J. Chem. Phys. 128 2008 051101
- (2008) J. Chem. Phys. , vol.128 , pp. 051101
- Li, H.-Y.¹ Guo, Y.-L.² Guo, Y.³ Lu, G.-Z.⁴ Hu, P.⁵

67
- 77955935820
- M.K. Sabbe, A.G. Vandeputte, M.-F. Reyniers, M. Waroquier, and G.B. Marin Phys. Chem. Chem. Phys. 12 2010 1278
- (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 1278
- Sabbe, M.K.¹ Vandeputte, A.G.² Reyniers, M.-F.³ Waroquier, M.⁴ Marin, G.B.⁵

68
- 0002236408
- K. Hermann, M. Witko, R. Druzinic, and R. Tokarz Top. Catal. 11 2000 67
- (2000) Top. Catal. , vol.11 , pp. 67
- Hermann, K.¹ Witko, M.² Druzinic, R.³ Tokarz, R.⁴

69
- 77957060604
- V. Balcaen, I. Sack, M. Olea, and G.B. Marin Appl. Catal. A 371 2009 31
- (2009) Appl. Catal. A , vol.371 , pp. 31
- Balcaen, V.¹ Sack, I.² Olea, M.³ Marin, G.B.⁴

70
- 84859774276
- T. Dupin, and J.F. Germain Bull. Soc. Chim. Fr. 7-8 1980 260
- (1980) Bull. Soc. Chim. Fr. , vol.7-8 , pp. 260
- Dupin, T.¹ Germain, J.F.²

71
- 33947169142
- Y. Schuurman, T. Decamp, J.C. Jalibert, and C. Mirodatos Stud. Surf. Sci. Catal. 1999 133
- (1999) Stud. Surf. Sci. Catal. , pp. 133
- Schuurman, Y.¹ Decamp, T.² Jalibert, J.C.³ Mirodatos, C.⁴

72
- 0037892950
- B. Grzybowska-Swierkosz Top. Catal. 11 2000 23
- (2000) Top. Catal. , vol.11 , pp. 23
- Grzybowska-Swierkosz, B.¹

73
- 84859753822
- Concepts in selective oxidation of small alkane molecules
- N. Mizuno, Wiley-VCH Weinheim
- R. Schlögl Concepts in selective oxidation of small alkane molecules N. Mizuno, Modern Heterogeneous Oxidation Catalysis: Design, Reactions and Characterization 2009 Wiley-VCH Weinheim 1 42
- (2009) Modern Heterogeneous Oxidation Catalysis: Design, Reactions and Characterization , pp. 1-42
- Schlögl, R.¹

74
- 0037742151
- D. Schröder, S. Shaik, and H. Schwarz Acc. Chem. Res. 33 2000 139
- (2000) Acc. Chem. Res. , vol.33 , pp. 139
- Schröder, D.¹ Shaik, S.² Schwarz, H.³

75
- 0030145971
- K. Devriendt, H. Poelman, L. Fiermans, G. Creten, and G.F. Froment Surf. Sci. 352-354 1996 750
- (1996) Surf. Sci. , vol.352-354 , pp. 750
- Devriendt, K.¹ Poelman, H.² Fiermans, L.³ Creten, G.⁴ Froment, G.F.⁵

76
- 0032508937
- J.B. Reitz, and E.I. Solomon J. Am. Chem. Soc. 120 1998 11467
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 11467
- Reitz, J.B.¹ Solomon, E.I.²

77
- 41749120959
- M. Calatayud, F. Tielens, and F. De Proft Chem. Phys. Lett. 456 2008 59
- (2008) Chem. Phys. Lett. , vol.456 , pp. 59
- Calatayud, M.¹ Tielens, F.² De Proft, F.³

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