SCOPUS 정보 검색 플랫폼

Journal of the American Chemical Society

Volumn 130, Issue 47, 2008, Pages 15879-15888

Experimental and theoretical study of the reactions between small neutral iron oxide clusters and carbon monoxide

(5) Xue, Wei a,b Wang, Zhe Chen a,b He, Sheng Gui a Xie, Yan c Bernstein, Elliot R c

a INSTITUTE OF CHEMISTRY (China)

b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES (China)

c Department of Environmental and Radiological Health Sciences (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABLATION; CARBON; CARBON CLUSTERS; CARBON MONOXIDE; CHEMICAL OXYGEN DEMAND; DENSITY FUNCTIONAL THEORY; EXCITONS; EXPERIMENTS; HIGH PERFORMANCE LIQUID CHROMATOGRAPHY; IRON COMPOUNDS; LASER ABLATION; MASS SPECTROMETERS; MASS SPECTROMETRY; OXIDATION; PROBABILITY DENSITY FUNCTION;

CO OXIDATIONS; DENSITY FUNCTIONAL THEORY CALCULATIONS; EXPERIMENTAL OBSERVATIONS; FLOW REACTORS; INVERSION PROCESSES; IRON OXIDE CLUSTERS; NEUTRAL CLUSTERS; REACTION BARRIERS; REACTION MECHANISMS; REACTION PATHWAYS; SUPERSONIC EXPANSIONS; TIME OF FLIGHTS; VACUUM UV;

IRON OXIDES;

CARBON MONOXIDE; IRON OXIDE; OXYGEN;

ARTICLE; CATALYST; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; EXPERIMENTAL STUDY; IONIZATION; IRON BLOOD LEVEL; LASER; MEMBRANE REACTOR; MOLECULAR MECHANICS; OXIDATION KINETICS; POLYMERIZATION; TIME OF FLIGHT MASS SPECTROMETRY; ULTRAVIOLET RADIATION; VACUUM;

EID: 56749163569 PISSN: 00027863 EISSN: None Source Type: Journal
DOI: 10.1021/ja8023093 Document Type: Article

Times cited : (159)

References (123)

1
- 0003868030
- Wiley-VCH: Weinheim, Germany
- (a) Ertl, G.; Knozinger, H.; Weikamp, J. Handbook of Heterogeneous Catalysis; Wiley-VCH: Weinheim, Germany, 1997.
- (1997) Handbook of Heterogeneous Catalysis
- Ertl, G.¹ Knozinger, H.² Weikamp, J.³

2
- 0242386865
- Wiley International: New York
- (b) Horvath, I. T. Encyclopedia of Catalysis; Wiley International: New York, 2003.
- (2003) Encyclopedia of Catalysis
- Horvath, I.T.¹

3
- 0037469454
- (c) Weckhuysen, B. M.; Keller, D. E. Catal. Today 2003, 78, 25.
- (2003) Catal. Today , vol.78 , pp. 25
- Weckhuysen, B.M.¹ Keller, D.E.²

4
- 84864460690
- Taylor & Francis Group: Boca Raton, FL
- (d) Fierro, J. L. G. Metal Oxides; Taylor & Francis Group: Boca Raton, FL, 2006.
- (2006) Metal Oxides
- Fierro, J.L.G.¹

5
- 33746151583
- Wiley-VCH: Weinheim, Germany
- (e) van Santen, R. A.; Neurock, M. Molecular Heterogeneous Catalysis; Wiley-VCH: Weinheim, Germany, 2006.
- (2006) Molecular Heterogeneous Catalysis
- van Santen, R.A.¹ Neurock, M.²

6
- 85046113080
- (a) Zambelli, T.; Winterrin, J.; Frost, J.; Ertl, G. Science 1996, 263, 1688.
- (1996) Science , vol.263 , pp. 1688
- Zambelli, T.¹ Winterrin, J.² Frost, J.³ Ertl, G.⁴

7
- 0037436556
- (b) Bell, A. T. Science 2003, 299, 1688.
- (2003) Science , vol.299 , pp. 1688
- Bell, A.T.¹

8
- 34447115476
- (c) Thomas, J. M. Top. Catal. 2006, 38, 3.
- (2006) Top. Catal , vol.38 , pp. 3
- Thomas, J.M.¹

9
- 33748632536
- (a) Muetterties, E. L. Science 1977, 196, 839.
- (1977) Science , vol.196 , pp. 839
- Muetterties, E.L.¹

10
- 33746038132
- (b) Jena, P.; Castleman, A. W., Jr. Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 10560.
- (2006) Proc. Natl. Acad. Sci. U.S.A , vol.103 , pp. 10560
- Jena, P.¹ Castleman Jr., A.W.²

11
- 33845557941
- Kappes, M. M.; Staley, R. H. J. Am. Chem. Soc. 1981, 103, 1286.
- (1981) J. Am. Chem. Soc , vol.103 , pp. 1286
- Kappes, M.M.¹ Staley, R.H.²

12
- 0001293091
- (a) Baranov, V.; Javahery, G.; Hopkinson, A. C.; Böhme, D. K. J. Am. Chem. Soc. 1995, 117, 12801.
- (1995) J. Am. Chem. Soc , vol.117 , pp. 12801
- Baranov, V.¹ Javahery, G.² Hopkinson, A.C.³ Böhme, D.K.⁴

13
- 0035835036
- (b) Bronstrup, M.; Schroder, D.; Kretzschmar, I.; Schwarz, H.; Harvey, J. N. J. Am. Chem. Soc. 2001, 123, 142.
- (2001) J. Am. Chem. Soc , vol.123 , pp. 142
- Bronstrup, M.¹ Schroder, D.² Kretzschmar, I.³ Schwarz, H.⁴ Harvey, J.N.⁵

14
- 14944369698
- (c) Blagojevic, V.; Jarvis, M. J. Y.; Haim, E.; Koyanagi, G. K.; Lavrov, V. V.; Böhme, D. K. Angew. Chem. 2003, 115, 5053;
- (2003) Angew. Chem , vol.115 , pp. 5053
- Blagojevic, V.¹ Jarvis, M.J.Y.² Haim, E.³ Koyanagi, G.K.⁴ Lavrov, V.V.⁵ Böhme, D.K.⁶

15
- 0242355020
- Angew. Chem., Int. Ed. 2003, 42, 4923.
- (2003) Angew. Chem., Int. Ed , vol.42 , pp. 4923

16
- 14944351006
- (d) Blagojevic, V.; Orlova, G.; Hölme, D. K. J. Am. Chem. Soc. 2005, 127, 3545.
- (2005) J. Am. Chem. Soc , vol.127 , pp. 3545
- Blagojevic, V.¹ Orlova, G.² Hölme, D.K.³

17
- 0037178056
- (a) Wallace, W. T.; Whetten, R. L. J. Am. Chem. Soc. 2002, 124, 7499.
- (2002) J. Am. Chem. Soc , vol.124 , pp. 7499
- Wallace, W.T.¹ Whetten, R.L.²

18
- 0041930985
- (b) Socaciu, L. D.; Hagen, J.; Bernhardt, T. M.; Woste, L.; Heiz, U.; Häkkinen, H.; Landman, U. J. Am. Chem. Soc. 2003, 125, 10437.
- (2003) J. Am. Chem. Soc , vol.125 , pp. 10437
- Socaciu, L.D.¹ Hagen, J.² Bernhardt, T.M.³ Woste, L.⁴ Heiz, U.⁵ Häkkinen, H.⁶ Landman, U.⁷

19
- 14944370376
- (c) Balaj, O. P.; Balteanu, I.; Rossteuscher, T. T. J.; Beyer, M. K.; Bondybey, V. E. Angew. Chem. 2004, 116, 6681;
- (2004) Angew. Chem , vol.116 , pp. 6681
- Balaj, O.P.¹ Balteanu, I.² Rossteuscher, T.T.J.³ Beyer, M.K.⁴ Bondybey, V.E.⁵

20
- 56749126536
- Angew. Chem., Int. Ed. 2004, 47, 6519.
- (2004) Angew. Chem., Int. Ed , vol.47 , pp. 6519

21
- 0037124570
- (a) Chiavarino, B.; Crestoni, M. E.; Fornarini, S. Chem. Eur, J. 2002, 8, 2740.
- (2002) Chem. Eur, J , vol.8 , pp. 2740
- Chiavarino, B.¹ Crestoni, M.E.² Fornarini, S.³

22
- 0037454325
- (b) Waters, T.; O'Hair, R. A. J.; Wedd, A. G. J. Am. Chem. Soc. 2003, 125, 3384.
- (2003) J. Am. Chem. Soc , vol.125 , pp. 3384
- Waters, T.¹ O'Hair, R.A.J.² Wedd, A.G.³

23
- 33750295416
- (c) Wyrwas, R. B.; Jarrold, C. C. J. Am. Chem. Soc. 2006, 128, 13688.
- (2006) J. Am. Chem. Soc , vol.128 , pp. 13688
- Wyrwas, R.B.¹ Jarrold, C.C.²

24
- 17044422892
- (a) O'Hair, R. A. J.; Khairallah, G. N. J. Cluster Sci. 2004, 15, 331.
- (2004) J. Cluster Sci , vol.15 , pp. 331
- O'Hair, R.A.J.¹ Khairallah, G.N.²

25
- 18144378483
- (b) Böhme, D. K.; Schwarz, H. Angew. Chem., Int. Ed. 2005, 44, 2336.
- (2005) Angew. Chem., Int. Ed , vol.44 , pp. 2336
- Böhme, D.K.¹ Schwarz, H.²

26
- 33846685224
- (c) Schroder, D.; Schwarz, H. Top. Organomet. Chem. 2007, 22, 1.
- (2007) Top. Organomet. Chem , vol.22 , pp. 1
- Schroder, D.¹ Schwarz, H.²

27
- 0031276570
- (a) Fialko, E. F.; Kilchtenko, A. V.; Goncharov, V. B.; Zamaraev, K. I. J. Phys. Chem. A 1997, 101, 8607.
- (1997) J. Phys. Chem. A , vol.101 , pp. 8607
- Fialko, E.F.¹ Kilchtenko, A.V.² Goncharov, V.B.³ Zamaraev, K.I.⁴

28
- 0034929222
- (b) Armentrout, P. B. Annu. Rev. Phys. Chem. 2001, 52, 423.
- (2001) Annu. Rev. Phys. Chem , vol.52 , pp. 423
- Armentrout, P.B.¹

29
- 0037142725
- and references therein
- (c) Zemski, K. A.; Justes, D. R.; Castleman, A. W., Jr. J. Phys. Chem. B 2002, 106, 6136, and references therein.
- (2002) J. Phys. Chem. B , vol.106 , pp. 6136
- Zemski, K.A.¹ Justes, D.R.² Castleman Jr., A.W.³

30
- 0038626771
- (d) Justes, D. R.; Mitric, R.; Moore, N. A.; Bonacic-Koutecký, V.; Castleman, A. W., Jr. J. Am. Chem. Soc. 2003, 125, 6289.
- (2003) J. Am. Chem. Soc , vol.125 , pp. 6289
- Justes, D.R.¹ Mitric, R.² Moore, N.A.³ Bonacic-Koutecký, V.⁴ Castleman Jr., A.W.⁵

31
- 1842783090
- (e) Justes, D. R.; Moore, N. A.; Castleman, A. W., Jr. J. Phys. Chem. B 2004, 108, 3855.
- (2004) J. Phys. Chem. B , vol.108 , pp. 3855
- Justes, D.R.¹ Moore, N.A.² Castleman Jr., A.W.³

32
- 1542336989
- (f) Kimble, M. L.; Castleman, A. W., Jr.; Mitric, R.; Bürgel, C.; Bonacic-Koutecky, V. J. Am. Chem. Soc. 2004, 126, 2526.
- (2004) J. Am. Chem. Soc , vol.126 , pp. 2526
- Kimble, M.L.¹ Castleman Jr., A.W.² Mitric, R.³ Bürgel, C.⁴ Bonacic-Koutecky, V.⁵

33
- 33746309765
- (g) Feyel, S.; Schroder, D.; Rozanska, X.; Sauer, J.; Schwarz, H. Angew. Chem., Int. Ed. 2006, 45, 4677.
- (2006) Angew. Chem., Int. Ed , vol.45 , pp. 4677
- Feyel, S.¹ Schroder, D.² Rozanska, X.³ Sauer, J.⁴ Schwarz, H.⁵

34
- 33746299771
- (h) Feyel, S.; Dobler, J.; Schröder, D.; Sauer, J.; Schwarz, H. Angew. Chem., Int. Ed. 2006, 45, 4681.
- (2006) Angew. Chem., Int. Ed , vol.45 , pp. 4681
- Feyel, S.¹ Dobler, J.² Schröder, D.³ Sauer, J.⁴ Schwarz, H.⁵

35
- 33646353420
- and references therein
- (i) Operti, L.; Rabezzana, R. Mass Spectrom. Rev. 2006, 25, 483, and references therein.
- (2006) Mass Spectrom. Rev , vol.25 , pp. 483
- Operti, L.¹ Rabezzana, R.²

36
- 0033561575
- (a) Plane, J. M. C.; Rollason, R. J. Phys. Chem. Chem. Phys. 1999, 1, 1843.
- (1999) J. Phys. Chem. Chem. Phys , vol.1 , pp. 1843
- Plane, J.M.C.¹ Rollason, R.²

37
- 0034657453
- (b) Rollason, R. J.; Plane, J. M. C. Phys. Chem. Chem. Phys. 2000, 2, 2335.
- (2000) Phys. Chem. Chem. Phys , vol.2 , pp. 2335
- Rollason, R.J.¹ Plane, J.M.C.²

38
- 33646704735
- (c) Wang, G.; Gong, Y.; Chen, M.; Zhou, M. J. Am. Chem. Soc. 2006, 128, 5974.
- (2006) J. Am. Chem. Soc , vol.128 , pp. 5974
- Wang, G.¹ Gong, Y.² Chen, M.³ Zhou, M.⁴

39
- 18844367399
- Matsuda, Y.; Bernstein, E. R. J. Phys. Chem. A 2005, 109, 3803.
- (2005) J. Phys. Chem. A , vol.109 , pp. 3803
- Matsuda, Y.¹ Bernstein, E.R.²

40
- 23744433739
- Döbler, J.; Pritzsche, M.; Sauer, J. J. Am. Chem. Soc. 2005, 127, 10861.
- (2005) J. J. Am. Chem. Soc , vol.127 , pp. 10861
- Döbler, J.¹ Pritzsche, M.² Sauer³

41
- 13244264933
- (a) Matsuda, Y.; Bernstein, E. R. J. Phys. Chem. A 2005, 109, 314.
- (2005) J. Phys. Chem. A , vol.109 , pp. 314
- Matsuda, Y.¹ Bernstein, E.R.²

42
- 1842476672
- (b) Matsuda, Y.; Shin, D. N.; Bernstein, E. R. J. Chem. Phys. 2004, 120, 4142.
- (2004) J. Chem. Phys , vol.120 , pp. 4142
- Matsuda, Y.¹ Shin, D.N.² Bernstein, E.R.³

43
- 1842423187
- (c) Shin, D. N.; Matsuda, Y.; Bernstein, E. R. J. Chem. Phys. 2004, 120, 4157.
- (2004) J. Chem. Phys , vol.120 , pp. 4157
- Shin, D.N.¹ Matsuda, Y.² Bernstein, E.R.³

44
- 1842475638
- (d) Matsuda, Y.; Shin, D. N.; Bernstein, E. R. J. Chem. Phys. 2004, 120, 4165.
- (2004) J. Chem. Phys , vol.120 , pp. 4165
- Matsuda, Y.¹ Shin, D.N.² Bernstein, E.R.³

45
- 33750459370
- (e) Dong, F.; Heinbuch, S.; He, S.-G.; Xie, Y.; Rocca, J. J.; Bernstein, E. R. J. Chem. Phys. 2006, 125, 164318.
- (2006) J. Chem. Phys , vol.125 , pp. 164318
- Dong, F.¹ Heinbuch, S.² He, S.-G.³ Xie, Y.⁴ Rocca, J.J.⁵ Bernstein, E.R.⁶

46
- 39049132611
- Dong, F.; Heinbuch, S.; Xie, Y.; Rocca, J. J.; Bernstein, E. R.; Wang, Z.-C.; Deng, K.; He, S.-G. J. Am. Chem. Soc. 2008, 130, 1932.
- (2008) J. Am. Chem. Soc , vol.130 , pp. 1932
- Dong, F.¹ Heinbuch, S.² Xie, Y.³ Rocca, J.J.⁴ Bernstein, E.R.⁵ Wang, Z.-C.⁶ Deng, K.⁷ He, S.-G.⁸

47
- 0037675536
- (a) Walker, J. S.; Straguzzi, G. I.; Manogue, W. H.; Schuit, G. C. A. J. Catal. 1988, 110, 299.
- (1988) J. Catal , vol.110 , pp. 299
- Walker, J.S.¹ Straguzzi, G.I.² Manogue, W.H.³ Schuit, G.C.A.⁴

48
- 12844252028
- (b) Uddin, M. A.; Komatsu, T.; Yashima, T. J. Catal. 1994, 146, 468.
- (1994) J. Catal , vol.146 , pp. 468
- Uddin, M.A.¹ Komatsu, T.² Yashima, T.³

49
- 0038660642
- Li, P.; Miser, D. E.; Rabiei, S.; Yadav, R. T.; Hajaligol, M. R. Appl. Catal., B 2003, 43, 151.
- (2003) Appl. Catal., B , vol.43 , pp. 151
- Li, P.¹ Miser, D.E.² Rabiei, S.³ Yadav, R.T.⁴ Hajaligol, M.R.⁵

50
- 6344228220
- (a) Xiong, Y.; Li, Z.; Li, X.; Hu, B.; Xie, Y. Inorg. Chem. 2004, 43, 6540.
- (2004) Inorg. Chem , vol.43 , pp. 6540
- Xiong, Y.¹ Li, Z.² Li, X.³ Hu, B.⁴ Xie, Y.⁵

51
- 33746192153
- (b) Khedr, M. H.; Abdel Halim, K. S.; Nasr, M. I.; El-Mansy, A. M. Mater. Sci. Eng., A 2006, 430, 40.
- (2006) Mater. Sci. Eng., A , vol.430 , pp. 40
- Khedr, M.H.¹ Abdel Halim, K.S.² Nasr, M.I.³ El-Mansy, A.M.⁴

52
- 33846691932
- (c) Hu, C.; Gao, Z.; Yang, X. Chem. Lett. 2006, 35, 1288.
- (2006) Chem. Lett , vol.35 , pp. 1288
- Hu, C.¹ Gao, Z.² Yang, X.³

53
- 33644893080
- (d) Zheng, Y.; Cheng, Y.; Wang, Y.; Bao, F.; Zhou, L.; Wei, X.; Zhang, Y.; Zheng, Q. J. Phys. Chem. B 2006, 110, 3093.
- (2006) J. Phys. Chem. B , vol.110 , pp. 3093
- Zheng, Y.¹ Cheng, Y.² Wang, Y.³ Bao, F.⁴ Zhou, L.⁵ Wei, X.⁶ Zhang, Y.⁷ Zheng, Q.⁸

54
- 16444384817
- Szegedi, Á.; Hegedüs, M.; Margitfalvi, J. L.; Kiricsi, I. Chem. Commun. 2005, 1441.
- (2005) Chem. Commun , pp. 1441
- Szegedi, A.¹ Hegedüs, M.² Margitfalvi, J.L.³ Kiricsi, I.⁴

55
- 21644473802
- Lin, H.; Chen, Y.; Wang, W. J. Nanopart. Res. 2005, 7, 249.
- (2005) J. Nanopart. Res , vol.7 , pp. 249
- Lin, H.¹ Chen, Y.² Wang, W.³

56
- 0036026684
- (a) Jansson, J.; Palmqvist, A. E. C.; Fridell, E.; Skoglundh, M.; Qsterlund, L.; ThormRhlen, P.; Langer, V. J. Catal. 2002, 211, 387.
- (2002) J. Catal , vol.211 , pp. 387
- Jansson, J.¹ Palmqvist, A.E.C.² Fridell, E.³ Skoglundh, M.⁴ Qsterlund, L.⁵ ThormRhlen, P.⁶ Langer, V.⁷

57
- 4544388459
- (b) Saalfrank, J. W.; Maier, W. F. Angew. Chem., Int. Ed. 2004, 43, 2028.
- (2004) Angew. Chem., Int. Ed , vol.43 , pp. 2028
- Saalfrank, J.W.¹ Maier, W.F.²

58
- 33846580651
- (a) Reilly, N. M.; Reveles, J. U.; Johnson, G. E.; Khanna, S. N.; Castleman, A. W., Jr. Chem. Phys. Lett. 2007, 435, 295.
- (2007) Chem. Phys. Lett , vol.435 , pp. 295
- Reilly, N.M.¹ Reveles, J.U.² Johnson, G.E.³ Khanna, S.N.⁴ Castleman Jr., A.W.⁵

59
- 34250182080
- (b) Reilly, N. M.; Reveles, J. U.; Johnson, G. E.; Khanna, S. N.; Castleman, A. W., Jr. J. Phys. Chem. A 2007, 111, 4158.
- (2007) J. Phys. Chem. A , vol.111 , pp. 4158
- Reilly, N.M.¹ Reveles, J.U.² Johnson, G.E.³ Khanna, S.N.⁴ Castleman Jr., A.W.⁵

60
- 38349092007
- (c) Reilly, N. M.; Reveles, J. U.; Johnson, G. E.; del Campo, J. M.; Khanna, S. N.; Castleman, A. W., Jr. J. Phys. Chem. C 2007, 111, 19086.
- (2007) J. Phys. Chem. C , vol.111 , pp. 19086
- Reilly, N.M.¹ Reveles, J.U.² Johnson, G.E.³ del Campo, J.M.⁴ Khanna, S.N.⁵ Castleman Jr., A.W.⁶

61
- 25444528459
- (a) Metz, R. B.; Nicolas, C.; Ahmed, M.; Leone, S. R. J. Chem. Phys. 2005, 123, 114313.
- (2005) J. Chem. Phys , vol.123 , pp. 114313
- Metz, R.B.¹ Nicolas, C.² Ahmed, M.³ Leone, S.R.⁴

62
- 22944461749
- (b) Chestakov, D. A.; Parker, D. H.; Baklanov, A. V. J. Chem. Phys. 2005, 122, 084302.
- (2005) J. Chem. Phys , vol.122 , pp. 084302
- Chestakov, D.A.¹ Parker, D.H.² Baklanov, A.V.³

63
- 0000265301
- (c) Valli, C.; Blondel, C.; Delsart, C. Phys. Rev. A 1999, 59, 3809.
- (1999) Phys. Rev. A , vol.59 , pp. 3809
- Valli, C.¹ Blondel, C.² Delsart, C.³

64
- 0001928286
- (d) Leopold, D. G.; Lineberger, W. C. J. Chem. Phys. 1986, 85, 51.
- (1986) J. Chem. Phys , vol.85 , pp. 51
- Leopold, D.G.¹ Lineberger, W.C.²

65
- 0031207883
- (e) Drechsler, G.; Boesl, U.; Bäßmann, C.; Schlag, E. W. J. Chem. Phys. 1997, 107, 2284
- (1997) J. Chem. Phys , vol.107 , pp. 2284
- Drechsler, G.¹ Boesl, U.² Bäßmann, C.³ Schlag, E.W.⁴

66
- 56749119067
- Notes: The experimental bond strength (D0) for FeO+ is D0(Fe+-O, 3.52 ± 0.02 eV (ref 22a, The experimental D0 values for FeO- are D0(Fe--O, D0(Fe-O, EA(FeO)-EA(Fe, 5.52 ± 0.01 eV and D0(Fe-O , D0(Fe-O, EA(FeO)-EA(O, 4.21 ± 0.01 eV, in which D0(Fe-O, 4.18 ± 0.01 eV (ref 22b) and EA denotes electron affinity: EA(O, 1.46111 ± 0.00004 eV (ref 22c, EA(Fe, 0.151 ± 0.003, ref 22d, and EA(FeO, 1.4945 ± 0.0002 eV (ref 22e, The calculated D0 values for FeO n, n, 1-3) are all less than 4.75 eV, whereas those for FeOn, n, 1-3) are all greater than 5.75 eV in ref 21a
- - (n = 1-3) are all greater than 5.75 eV in ref 21a.

67
- 0347131016
- (a) Reddy, B. V.; Rasouli, F.; Hajaligol, M. R.; Khanna, S. N. Chem. Phys. Lett. 2004, 384, 242.
- (2004) Chem. Phys. Lett , vol.384 , pp. 242
- Reddy, B.V.¹ Rasouli, F.² Hajaligol, M.R.³ Khanna, S.N.⁴

68
- 2442481841
- (b) Reddy, B. V.; Rasouli, F.; Hajaligol, M. R.; Khanna, S. N. Fuel 2004, 83, 1537.
- (2004) Fuel , vol.83 , pp. 1537
- Reddy, B.V.¹ Rasouli, F.² Hajaligol, M.R.³ Khanna, S.N.⁴

69
- 69649107911
- (c) Reddy, B. V.; Khanna, S. N. Phys. Rev. Lett. 2004, 93, 068301.
- (2004) Phys. Rev. Lett , vol.93 , pp. 068301
- Reddy, B.V.¹ Khanna, S.N.²

70
- 36549098374
- Steimle, T. C.; Nachman, D. F.; Shirley, J. E.; Merer, A. J. J. Chem. Phys. 1989, 90, 5360.
- (1989) J. J. Chem. Phys , vol.90 , pp. 5360
- Steimle, T.C.¹ Nachman, D.F.² Shirley, J.E.³ Merer, A.⁴

71
- 0001110160
- (a) Andrews, L.; Chertihin, G. V.; Ricca, A.; Bauschlicher, C. W., Jr. J. Am. Chem. Soc. 1996, 118, 467.
- (1996) J. Am. Chem. Soc , vol.118 , pp. 467
- Andrews, L.¹ Chertihin, G.V.² Ricca, A.³ Bauschlicher Jr., C.W.⁴

72
- 33748600693
- (b) Chertihin, G. V.; Saffel, W.; Yustein, J. T.; Andrews, L.; Neurock, M.; Ricca, A.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1996, 100, 5261.
- (1996) J. Phys. Chem , vol.100 , pp. 5261
- Chertihin, G.V.¹ Saffel, W.² Yustein, J.T.³ Andrews, L.⁴ Neurock, M.⁵ Ricca, A.⁶ Bauschlicher Jr., C.W.⁷

73
- 0030570252
- (a) Wu, H.; Desai, S. R.; Wang, L. S. J. Am. Chem. Soc. 1996, 118, 5296.
- (1996) J. Am. Chem. Soc , vol.118 , pp. 5296
- Wu, H.¹ Desai, S.R.² Wang, L.S.³

74
- 3843125063
- (b) Wang, L. S.; Wu, H.; Desai, S. R. Phys. Rev. Lett. 1996, 76, 4853.
- (1996) Phys. Rev. Lett , vol.76 , pp. 4853
- Wang, L.S.¹ Wu, H.² Desai, S.R.³

75
- 0346780392
- (c) Gutsev, G. L.; Bauschlicher, C. W., Jr.; Zhai, H. J.; Wang, L. S. J. Chem. Phys. 2003, 119, 11135.
- (2003) J. Chem. Phys , vol.119 , pp. 11135
- Gutsev, G.L.¹ Bauschlicher Jr., C.W.² Zhai, H.J.³ Wang, L.S.⁴

76
- 1842423191
- (a) Shin, D. N.; Matsuda, Y.; Bernstein, E. R. J. Chem. Phys. 2004, 120, 4150.
- (2004) J. Chem. Phys , vol.120 , pp. 4150
- Shin, D.N.¹ Matsuda, Y.² Bernstein, E.R.³

77
- 0041700509
- (b) Schroder, D.; Fiedler, A.; Schwarz, J.; Schwarz, H. Inorg. Chem. 1994, 33, 5094.
- (1994) Inorg. Chem , vol.33 , pp. 5094
- Schroder, D.¹ Fiedler, A.² Schwarz, J.³ Schwarz, H.⁴

78
- 33746300079
- (c) Schroder, D.; Roithova, J.; Schwarz, H. Int. J. Mass Spectrom. 2006, 254, 197.
- (2006) Int. J. Mass Spectrom , vol.254 , pp. 197
- Schroder, D.¹ Roithova, J.² Schwarz, H.³

79
- 54249169191
- (d) Molek, K. S.; Anfuso-Cleary, C.; Duncan, M. A. J. Phys. Chem. A 2008, 112, 9238.
- (2008) J. Phys. Chem. A , vol.112 , pp. 9238
- Molek, K.S.¹ Anfuso-Cleary, C.² Duncan, M.A.³

80
- 0031571503
- (a) Cao, Z.; Duran, M.; Sola, M. Chem. Phys. Lett. 1997, 274, 411.
- (1997) Chem. Phys. Lett , vol.274 , pp. 411
- Cao, Z.¹ Duran, M.² Sola, M.³

81
- 0001046337
- (b) Gutsev, G. L.; Khanna, S. N.; Rao, B. K.; Jena, P. J. Phys. Chem. A 1999, 103, 5812.
- (1999) J. Phys. Chem. A , vol.103 , pp. 5812
- Gutsev, G.L.¹ Khanna, S.N.² Rao, B.K.³ Jena, P.⁴

82
- 0000722680
- (c) Kellogg, C. B.; Irikura, K. K. J. Phys. Chem. A 1999, 103, 1150.
- (1999) J. Phys. Chem. A , vol.103 , pp. 1150
- Kellogg, C.B.¹ Irikura, K.K.²

83
- 0343789660
- (d) García-Sosa, A. T.; Castro, M. Int. J. Quantum Chem. 2000, 80, 307.
- (2000) Int. J. Quantum Chem , vol.80 , pp. 307
- García-Sosa, A.T.¹ Castro, M.²

84
- 27644574456
- (e) Shiroishi, H.; Oda, T.; Hamada, I.; Fujima, N. Polyhedron 2005, 24, 2472.
- (2005) N. Polyhedron , vol.24 , pp. 2472
- Shiroishi, H.¹ Oda, T.² Hamada, I.³ Fujima⁴

85
- 38849088821
- Xie, Y.; He, S.-G.; Dong, F.; Bernstein, E. R. J. Chem. Phys. 2008, 128, 044306.
- (2008) J. Chem. Phys , vol.128 , pp. 044306
- Xie, Y.¹ He, S.-G.² Dong, F.³ Bernstein, E.R.⁴

86
- 0003633486
- Wegner, P. P, Ed, Marcel Dekker: New York
- (a) Anderson, J. B. In Molecular Beams and Low Density Gas Dynamics; Wegner, P. P., Ed.; Marcel Dekker: New York, 1974.
- (1974) Molecular Beams and Low Density Gas Dynamics
- Anderson, J.B.¹

87
- 36549102921
- (b) Geusic, M. E.; Morse, M. D.; O'Brien, S. C.; Smalley, R. E. Rev. Sci. Instrum. 1985, 56, 2123
- (1985) Rev. Sci. Instrum , vol.56 , pp. 2123
- Geusic, M.E.¹ Morse, M.D.² O'Brien, S.C.³ Smalley, R.E.⁴

88
- 56749171598
- Notes: The pressure (P) is calculated with the ideal gas law P, nkT in which k and T are the Boltzmann constant and the gas temperature, respectively. The molecular density (n) is determined by n, F/A/C (refs 30a and b) in which F is the gas flow rate (in molecule/s, A is the cross-sectional area defined by the inner diameter of the fast flow reactor, and C, γkT/m) 1/2; parameters of helium are used: γ, 5/3 and m, mass of He atom] is the speed of sound. The gas flow rate F is determined as F, N/Δ where N is number of gas molecules per pulse injected from the second nozzle and Γ is the duration of gas pulse (2.0 ms in our experiment, The (average) N value is quite accurately determined by monitoring the amount of gas (∼5% uncertainty) injected into the vacuum after running the pulsed valve (at 10 Hz) for a fixed period of time. The unc
- -3 are determined for 1% and 5% CO conditions, respectively.

89
- 56749166977
- Gaussian, Inc, Wallingford, CT
- Frisch, M. J.; et al. Gaussian 03 , revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
- (2004) Gaussian 03 , revision , Issue.C.02
- Frisch, M.J.¹

90
- 84986439201
- Schlegel, H. B. J. Comput. Chem. 1982, 3, 214.
- (1982) J. Comput. Chem , vol.3 , pp. 214
- Schlegel, H.B.¹

91
- 85005693478
- (a) Peng, C.; Schlegel, H. B. Isr. J. Chem. 1994, 33, 449.
- (1994) Isr. J. Chem , vol.33 , pp. 449
- Peng, C.¹ Schlegel, H.B.²

92
- 2442481958
- (b) Peng, C.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. J. Comput. Chem. 1996, 17, 49.
- (1996) J. Comput. Chem , vol.17 , pp. 49
- Peng, C.¹ Ayala, P.Y.² Schlegel, H.B.³ Frisch, M.J.⁴

93
- 36549095692
- (a) Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.
- (1989) J. Chem. Phys , vol.90 , pp. 2154
- Gonzalez, C.¹ Schlegel, H.B.²

94
- 33750614386
- (b) Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523.
- (1990) J. Phys. Chem , vol.94 , pp. 5523
- Gonzalez, C.¹ Schlegel, H.B.²

95
- 4243553426
- (a) Becke, A. D. Phys. Rev. A 1988, 98, 3098.
- (1988) Phys. Rev. A , vol.98 , pp. 3098
- Becke, A.D.¹

96
- 0000189651
- (b) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
- (1993) J. Chem. Phys , vol.98 , pp. 5648
- Becke, A.D.¹

97
- 0345491105
- (c) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1998, 37, 785.
- (1998) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

98
- 0347170005
- (a) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
- (1972) J. Chem. Phys , vol.56 , pp. 2257
- Hehre, W.J.¹ Ditchfield, R.² Pople, J.A.³

99
- 26844534384
- (b) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
- (1980) J. Chem. Phys , vol.72 , pp. 650
- Krishnan, R.¹ Binkley, J.S.² Seeger, R.³ Pople, J.A.⁴

100
- 0001514067
- (a) Chandrasekhar, J.; Andrade, J. G.; Schleyer, P. v. R. J. Am. Chem. Soc. 1981, 103, 5609.
- (1981) J. Am. Chem. Soc , vol.103 , pp. 5609
- Chandrasekhar, J.¹ Andrade, J.G.² Schleyer, P.V.R.³

101
- 84986468715
- (b) Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P.v. R. J. Comput. Chem. 1983, 4, 294.
- (1983) J. Comput. Chem , vol.4 , pp. 294
- Clark, T.¹ Chandrasekhar, J.² Spitznagel, G.W.³ Schleyer, P.V.R.⁴

102
- 56749145173
- Steinfeld, J. I.; Francisco, J. S.; Hase, W. L. Chemical Kinetics and Dynamics; Prentice-Hall: Upper Saddle River, NJ, (a) p 26 and (b) pp 313-314.
- Steinfeld, J. I.; Francisco, J. S.; Hase, W. L. Chemical Kinetics and Dynamics; Prentice-Hall: Upper Saddle River, NJ, (a) p 26 and (b) pp 313-314.

103
- 56749094259
- Determination of σcorr(FeO2, CO) involves finding solution for x in a nonlinear equation: Ae -x, B(1-e-x)/x-C, 0, in which A, IHe(FeO2)/I He(FeO3, B, ln[Igas(FeO 3)/IHe(FeO3, C, I gas(FeO2)/Igas(FeO3, and σcorr(FeO2, CO, x, B)/n/l. The uncertainty of x, B is determined by calculations of the numerical derivatives of x, B with respect to the independent mass signal magnitudes Igas and IHe with 10% uncertainty
- He with 10% uncertainty).

104
- 0035129076
- Bell, R. C.; Zemski, K. A.; Justes, D. R.; Castleman, A. W., Jr. J. Chem. Phys. 2001, 114, 798.
- (2001) J. Chem. Phys , vol.114 , pp. 798
- Bell, R.C.¹ Zemski, K.A.² Justes, D.R.³ Castleman Jr., A.W.⁴

105
- 0000626886
- Themochemical Tables
- 4th ed. J. Phys. Chem. Ref. Data
- Chase, M. W. NIST-JANAF Themochemical Tables, 4th ed. J. Phys. Chem. Ref. Data Monograph 9, 1998.
- (1998) Monograph , vol.9
- Chase, M.¹ NIST-JANAF, W.²

106
- 0003732720
- 4th ed. Clarendon Press: Oxford
- (a) Wells, A. F. Structural Inorganic Chemistry, 4th ed. Clarendon Press: Oxford, 1975.
- (1975) Structural Inorganic Chemistry
- Wells, A.F.¹

107
- 0000036462
- (b) Cheung, A. S. C.; Lee, N.; Lyyra, A. M.; Merer, A. J.; Taylor, A. W. J. Mol. Spectrosc. 1982, 95, 213.
- (1982) J. Mol. Spectrosc , vol.95 , pp. 213
- Cheung, A.S.C.¹ Lee, N.² Lyyra, A.M.³ Merer, A.J.⁴ Taylor, A.W.⁵

108
- 56749089875
- The adopted B3LYP/6-311+G* method predicts that the quintet FeOO2 (FeO3 molecule containing-O-O-moiety, 5B2, C2ν symmetry, see 5I2 in Supporting Information Figure S7) is only above the groundstate FeO 3 (1A1′, D3h) by 0.032 eV (zero-point-vibration corrected, see Tables S4 and S11 in the Supporting Information, Considering that the B3LYP functional favors higher spin states and another functional such as BPW91 with 6-311+G* basis set predicts that the singlet FeO3 (1A1′) is below the quintet FeOO2 (5B2) by 1.38 eV, FeOO2 is not considered to be significantly populated in the experiments
- 2 is not considered to be significantly populated in the experiments.

109
- 0037742151
- Schröder, D.; Shaik, S.; Schwarz, H. Acc. Chem. Res. 2000, 33, 139.
- (2000) Acc. Chem. Res , vol.33 , pp. 139
- Schröder, D.¹ Shaik, S.² Schwarz, H.³

110
- 33744614883
- (a) Foster, J. P.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211.
- (1980) J. Am. Chem. Soc , vol.102 , pp. 7211
- Foster, J.P.¹ Weinhold, F.²

111
- 0011083499
- (b) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
- (1988) Chem. Rev , vol.88 , pp. 899
- Reed, A.E.¹ Curtiss, L.A.² Weinhold, F.³

112
- 0001091721
- (a) Hanton, S. D.; Noll, R. J.; Weisshaar, J. C. J. Phys. Chem. 1990, 94, 5655.
- (1990) J. Phys. Chem , vol.94 , pp. 5655
- Hanton, S.D.¹ Noll, R.J.² Weisshaar, J.C.³

113
- 0000617651
- (b) Fisher, E. R.; Armentrout, P. B. J. Am. Chem. Soc. 1992, 114, 2039.
- (1992) J. Am. Chem. Soc , vol.114 , pp. 2039
- Fisher, E.R.¹ Armentrout, P.B.²

114
- 0000617651
- (c) Fisher, E. R.; Armentrout, P. B. J. Am. Chem. Soc. 1992, 114, 2050.
- (1992) J. Am. Chem. Soc , vol.114 , pp. 2050
- Fisher, E.R.¹ Armentrout, P.B.²

115
- 17844394292
- (d) Schröder, D.; Schwarz, H.; Clemmer, D. E.; Chen, Y.; Armentrout, P. B.; Baranov, V. I.; Böhme, D. K. Int. J. Mass Spectrom. Ion Processes 1997, 161, 175.
- (1997) Int. J. Mass Spectrom. Ion Processes , vol.161 , pp. 175
- Schröder, D.¹ Schwarz, H.² Clemmer, D.E.³ Chen, Y.⁴ Armentrout, P.B.⁵ Baranov, V.I.⁶ Böhme, D.K.⁷

116
- 0034692380
- (a) Ogliaro, F.; Harris, N.; Cohen, S.; Filatov, M.; de Visser, S. P.; Shaik, S. J. Am. Chem. Soc. 2000, 122, 8977.
- (2000) J. Am. Chem. Soc , vol.122 , pp. 8977
- Ogliaro, F.¹ Harris, N.² Cohen, S.³ Filatov, M.⁴ de Visser, S.P.⁵ Shaik, S.⁶

117
- 0034645576
- (b) Shiota, Y.; Yoshizawa, K. J. Am. Chem. Soc. 2000, 122, 12317.
- (2000) J. Am. Chem. Soc , vol.122 , pp. 12317
- Shiota, Y.¹ Yoshizawa, K.²

118
- 0034823190
- (c) de Visser, S. P.; Ogliaro, F.; Harris, N.; Shaik, S. J. Am. Chem. Soc. 2001, 123, 3037.
- (2001) J. Am. Chem. Soc , vol.123 , pp. 3037
- de Visser, S.P.¹ Ogliaro, F.² Harris, N.³ Shaik, S.⁴

119
- 12144287949
- (d) Schoneboom, J. C.; Cohen, S.; Lin, H.; Shaik, S.; Thiel, W. J. Am. Chem. Soc. 2004, 126, 4017.
- (2004) J. Am. Chem. Soc , vol.126 , pp. 4017
- Schoneboom, J.C.¹ Cohen, S.² Lin, H.³ Shaik, S.⁴ Thiel, W.⁵

120
- 33745728199
- (e) Hirao, H.; Kumar, D.; Que, L.; Shaik, S. J. Am. Chem. Soc. 2006, 128, 8590.
- (2006) J. Am. Chem. Soc , vol.128 , pp. 8590
- Hirao, H.¹ Kumar, D.² Que, L.³ Shaik, S.⁴

121
- 34247100732
- (f) Michelini, M. C.; Russo, N.; Sicilia, E. J. Am. Chem. Soc. 2007, 129, 4229.
- (2007) J. Am. Chem. Soc , vol.129 , pp. 4229
- Michelini, M.C.¹ Russo, N.² Sicilia, E.³

122
- 84976693911
- Beyer, T.; Swinehart, D. R. Commun. ACM 1973, 16, 379.
- (1973) Commun. ACM , vol.16 , pp. 379
- Beyer, T.¹ Swinehart, D.R.²

123
- 56749119066
- The experimental work (Figure 1) suggests that single-iron sites (FeO2,3 as models) are active, whereas two-iron assemblies (Fe 2O4,5 as models) are not, for the oxidation of CO; however, in the model catalytic cycles (FeO1-3 and Fe 2O3-5 as model catalysts, see cycles I and II in Figure 8, the most difficult (rate-limiting) step is O-O bond breaking. We thus give up choosing single irons as the best catalytic sites when plotting Figure 9. Although Fe2O4,5 clusters do not oxidize CO under the employed gas-phase conditions (limited CO pressure, bath gas cooling rate, and reaction time, two-iron assemblies on the surface of catalysts can coordinate a CO molecule as long as the rate constant for energy dissipation through surface phonons and bath gases is fast enough ≥ 1011 s-1, see the rate of direct dissociation of Fe2O4/7I1 → Fe2
- 2 may be efficiently catalyzed by the iron oxides.

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