SCOPUS 정보 검색 플랫폼

Nanoscale

Volumn 4, Issue 4, 2012, Pages 1208-1219

A first-principles theoretical approach to heterogeneous nanocatalysis

(6) Negreiros, Fabio R a Aprà, Edoardo b Barcaro, Giovanni a Sementa, Luca a Vajda, Stefan c,d Fortunelli, Alessandro a

a AREA DELLA RICERCA (Italy)

b OAK RIDGE NATIONAL LABORATORY (United States)

c ARGONNE NATIONAL LABORATORY (United States)

d Yale University (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CO-ADSORPTION; COMPUTATIONAL SCIENCE; COOPERATIVE EFFECTS; DENSITY-FUNCTIONAL THEORY CALCULATIONS; DISCONNECTIVITY; ELECTROSTATIC FIELD; EXPERIMENTAL CONDITIONS; FIRST-PRINCIPLES; GASPHASE; GENERAL TRENDS; GLOBAL OPTIMIZATION ALGORITHM; GLOBAL SEARCH; INCREMENTAL EXPLORATION; MGO(1 0 0); NANOCATALYSIS; OXIDE SUBSTRATES; PARTIAL OXIDATIONS; PHASE SPACES; POTENTIAL ENERGY LANDSCAPES; REACTION ENERGY BARRIERS; REACTION PATHS; SADDLE POINT; SMALL METAL CLUSTERS; SUPPORTED METALS; THEORETICAL APPROACH;

ALGORITHMS; GLOBAL OPTIMIZATION; PHASE SPACE METHODS; PROPYLENE; STOICHIOMETRY;

CALCULATIONS;

EID: 84857200919 PISSN: 20403364 EISSN: 20403372 Source Type: Journal
DOI: 10.1039/c1nr11051a Document Type: Article

Times cited : (52)

References (59)

1
- 0037911022
- L. N. Lewis Chem. Rev. 1993 93 2693
- (1993) Chem. Rev. , vol.93 , pp. 2693
- Lewis, L.N.¹

2
- 84978696420
- Wiley, NY, 2nd edn
- Handbook of Heterogeneous Catalysis, ed., G. Ertl, H. Knotziger, F. Schuth, and, J. Weitkamp, Wiley, NY, 2nd edn, 2008
- (2008) Handbook of Heterogeneous Catalysis
- Ertl, G.¹ Knotziger, H.² Schuth, F.³ Weitkamp, J.⁴

3
- 17144450195
- A. S. Worz K. Judai S. Abbet U. Heiz J. Am. Chem. Soc. 2003 125 7964
- (2003) J. Am. Chem. Soc. , vol.125 , pp. 7964
- Worz, A.S.¹ Judai, K.² Abbet, S.³ Heiz, U.⁴

4
- 51149101216
- A. A. Herzing C. J. Kiely A. F. Carley P. Landon G. J. Hutchings Science 2008 321 1331
- (2008) Science , vol.321 , pp. 1331
- Herzing, A.A.¹ Kiely, C.J.² Carley, A.F.³ Landon, P.⁴ Hutchings, G.J.⁵

5
- 60749116842
- S. Vajda M. J. Pellin J. P. Greeley C. L. Marshall L. A. Curtiss G. A. Ballentine J. W. Elam S. Catillon-Mucherie P. C. Redfern F. Mehmood P. Zapol Nat. Mater. 2009 8 213
- (2009) Nat. Mater. , vol.8 , pp. 213
- Vajda, S.¹ Pellin, M.J.² Greeley, J.P.³ Marshall, C.L.⁴ Curtiss, L.A.⁵ Ballentine, G.A.⁶ Elam, J.W.⁷ Catillon-Mucherie, S.⁸ Redfern, P.C.⁹ Mehmood, F.¹⁰ Zapol, P.¹¹

6
- 60149112596
- S. Lee L. M. Molina M. J. Lopez J. A. Alonso B. Hammer B. Lee S. Seifert R. E. Winans J. W. Elam M. J. Pellin S. Vajda Angew. Chem., Int. Ed. 2009 48 1467
- (2009) Angew. Chem., Int. Ed. , vol.48 , pp. 1467
- Lee, S.¹ Molina, L.M.² Lopez, M.J.³ Alonso, J.A.⁴ Hammer, B.⁵ Lee, B.⁶ Seifert, S.⁷ Winans, R.E.⁸ Elam, J.W.⁹ Pellin, M.J.¹⁰ Vajda, S.¹¹

7
- 77950791435
- Y. Lei F. Mehmood S. Lee J. P. Greeley B. Lee S. Seifert R. E. Winans J. W. Elam R. J. Meyer P. C. Redfern D. Teschner R. Schlögl M. J. Pellin L. A. Curtiss S. Vajda Science 2010 328 224
- (2010) Science , vol.328 , pp. 224
- Lei, Y.¹ Mehmood, F.² Lee, S.³ Greeley, J.P.⁴ Lee, B.⁵ Seifert, S.⁶ Winans, R.E.⁷ Elam, J.W.⁸ Meyer, R.J.⁹ Redfern, P.C.¹⁰ Teschner, D.¹¹ Schlögl, R.¹² Pellin, M.J.¹³ Curtiss, L.A.¹⁴ Vajda, S.¹⁵

8
- 0034726233
- D. Bazin C. Mottet G. Treglia Appl. Catal., A 2000 200 47
- (2000) Appl. Catal., A , vol.200 , pp. 47
- Bazin, D.¹ Mottet, C.² Treglia, G.³

9
- 0033610078
- D. J. Wales H. A. Scheraga Science 1999 285 1368
- (1999) Science , vol.285 , pp. 1368
- Wales, D.J.¹ Scheraga, H.A.²

10
- 0032050856
- O. Robach G. Renaud A. Barbier Surf. Sci. 1998 401 227
- (1998) Surf. Sci. , vol.401 , pp. 227
- Robach, O.¹ Renaud, G.² Barbier, A.³

11
- 29244431969
- C. R. Henry Prog. Surf. Sci. 2005 80 92
- (2005) Prog. Surf. Sci. , vol.80 , pp. 92
- Henry, C.R.¹

12
- 34547612270
- G. Barcaro A. Fortunelli Chem.-Eur. J. 2007 13 6408
- (2007) Chem.-Eur. J. , vol.13 , pp. 6408
- Barcaro, G.¹ Fortunelli, A.²

13
- 33244454997
- K. Reuter M. Scheffler Phys. Rev. B: Condens. Matter Mater. Phys. 2006 73 045433
- (2006) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.73 , pp. 045433
- Reuter, K.¹ Scheffler, M.²

14
- 0032499194
- K.-M. Ho A. A. Shvartsburg B. Pan Z.-Y. Lu C.-Z. Wang J. G. Wacker J. L. Fye M. F. Jarrold Nature 1998 392 582
- (1998) Nature , vol.392 , pp. 582
- Ho, K.-M.¹ Shvartsburg, A.A.² Pan, B.³ Lu, Z.-Y.⁴ Wang, C.-Z.⁵ Wacker, J.G.⁶ Fye, J.L.⁷ Jarrold, M.F.⁸

15
- 33646722423
- E. Aprà R. Ferrando A. Fortunelli Phys. Rev. B: Condens. Matter Mater. Phys. 2006 73 205414
- (2006) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.73 , pp. 205414
- Aprà, E.¹ Ferrando, R.² Fortunelli, A.³

16
- 34548274512
- G. Barcaro A. Fortunelli J. Phys. Chem. C 2007 111 11384
- (2007) J. Phys. Chem. C , vol.111 , pp. 11384
- Barcaro, G.¹ Fortunelli, A.²

17
- 35348874851
- G. Barcaro A. Fortunelli Phys. Rev. B: Condens. Matter Mater. Phys. 2007 76 165412
- (2007) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.76 , pp. 165412
- Barcaro, G.¹ Fortunelli, A.²

18
- 28844482583
- L. J. Xu G. Henkelman C. T. Campbell H. Jonsson Phys. Rev. Lett. 2005 95 146103
- (2005) Phys. Rev. Lett. , vol.95 , pp. 146103
- Xu, L.J.¹ Henkelman, G.² Campbell, C.T.³ Jonsson, H.⁴

19
- 28844463920
- G. Barcaro A. Fortunelli G. Rossi F. Nita R. Ferrando Phys Phys. Rev. Lett. 2005 95 246103
- (2005) Phys. Rev. Lett. , vol.95 , pp. 246103
- Barcaro, G.¹ Fortunelli, A.² Rossi, G.³ Nita, F.⁴ Ferrando Phys, R.⁵

20
- 36549095692
- C. Gonzalez H. B. Schlegel J. Chem. Phys. 1989 90 2154
- (1989) J. Chem. Phys. , vol.90 , pp. 2154
- Gonzalez, C.¹ Schlegel, H.B.²

21
- 10844224689
- R. A. Olsen G. J. Kroes G. Henkelman A. Arnaldsson H. Jónsson J. Chem. Phys. 2004 121 9776
- (2004) J. Chem. Phys. , vol.121 , pp. 9776
- Olsen, R.A.¹ Kroes, G.J.² Henkelman, G.³ Arnaldsson, A.⁴ Jónsson, H.⁵

22
- 0344177974
- Cambridge University Press
- D. J. Wales, Energy Landscapes: Applications to Clusters, Biomolecules and Glasses, Cambridge University Press, 2004
- (2004) Energy Landscapes: Applications to Clusters, Biomolecules and Glasses
- Wales, D.J.¹

23
- 85013982364
- R. Ferrando A. Fortunelli R. L. Johnston Phys. Chem. Chem. Phys. 2008 10 640
- (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 640
- Ferrando, R.¹ Fortunelli, A.² Johnston, R.L.³

24
- 0041810451
- M. Iannuzzi A. Laio M. Parrinello Phys. Rev. Lett. 2003 90 238302
- (2003) Phys. Rev. Lett. , vol.90 , pp. 238302
- Iannuzzi, M.¹ Laio, A.² Parrinello, M.³

25
- 33646197483
- G. Rossi R. Ferrando Chem. Phys. Lett. 2006 423 17
- (2006) Chem. Phys. Lett. , vol.423 , pp. 17
- Rossi, G.¹ Ferrando, R.²

26
- 33847001688
- G. Barcaro A. Fortunelli New J. Phys. 2007 9 22
- (2007) New J. Phys. , vol.9 , pp. 22
- Barcaro, G.¹ Fortunelli, A.²

27
- 77953532680
- R. Ferrando A. Fortunelli J. Phys.: Condens. Matter 2009 21 264001
- (2009) J. Phys.: Condens. Matter , vol.21 , pp. 264001
- Ferrando, R.¹ Fortunelli, A.²

28
- 27144486163
- M. Sterrer E. Fischbach T. Risse J. J. Freund Phys. Rev. Lett. 2005 94 186101
- (2005) Phys. Rev. Lett. , vol.94 , pp. 186101
- Sterrer, M.¹ Fischbach, E.² Risse, T.³ Freund, J.J.⁴

29
- 0347516557
- C. Barth C. R. Henry Phys. Rev. Lett. 2003 91 196102
- (2003) Phys. Rev. Lett. , vol.91 , pp. 196102
- Barth, C.¹ Henry, C.R.²

30
- 39749203042
- A. J. Dent J. Evans S. G. Fiddy B. Jyoti M. A. Newton M. Tromp Faraday Discuss. 2008 138 287
- (2008) Faraday Discuss. , vol.138 , pp. 287
- Dent, A.J.¹ Evans, J.² Fiddy, S.G.³ Jyoti, B.⁴ Newton, M.A.⁵ Tromp, M.⁶

31
- 67249110081
- L. O. Paz-Borbon R. L. Johnston G. Barcaro A. Fortunelli Eur. Phys. J. D 2009 52 131
- (2009) Eur. Phys. J. D , vol.52 , pp. 131
- Paz-Borbon, L.O.¹ Johnston, R.L.² Barcaro, G.³ Fortunelli, A.⁴

32
- 0001363778
- S. Vajda S. Wolf T. Leisner U. Busolt L. Wöste D. J. Wales J. Chem. Phys. 1997 107 3492
- (1997) J. Chem. Phys. , vol.107 , pp. 3492
- Vajda, S.¹ Wolf, S.² Leisner, T.³ Busolt, U.⁴ Wöste, L.⁵ Wales, D.J.⁶

33
- 80053481159
- M. C. Saint-Lager I. Laoufi O. Robach S. Garaudée P. Dolle Faraday Discuss. 2011 152 253
- (2011) Faraday Discuss. , vol.152 , pp. 253
- Saint-Lager, M.C.¹ Laoufi, I.² Robach, O.³ Garaudée, S.⁴ Dolle, P.⁵

34
- 33645777003
- J. A. Venables L. Giordano J. H. Harding J. Phys.: Condens. Matter 2006 18 S411
- (2006) J. Phys.: Condens. Matter , vol.18 , pp. 411
- Venables, J.A.¹ Giordano, L.² Harding, J.H.³

35
- 34249663690
- S. Vajda R. E. Winans J. W. Elam B. Lee M. J. Pellin S. Seifert G. Y. Tikhonov N. A. Tomczyk Top. Catal. 2006 39 161
- (2006) Top. Catal. , vol.39 , pp. 161
- Vajda, S.¹ Winans, R.E.² Elam, J.W.³ Lee, B.⁴ Pellin, M.J.⁵ Seifert, S.⁶ Tikhonov, G.Y.⁷ Tomczyk, N.A.⁸

36
- 0030576427
- J. Jellinek E. B. Krissinel Chem. Phys. Lett. 1996 258 283
- (1996) Chem. Phys. Lett. , vol.258 , pp. 283
- Jellinek, J.¹ Krissinel, E.B.²

37
- 10844230915
- S. Chretien M. S. Gordon H. Metiu J. Chem. Phys. 2004 121 9931
- (2004) J. Chem. Phys. , vol.121 , pp. 9931
- Chretien, S.¹ Gordon, M.S.² Metiu, H.³

38
- 79951526290
- D. M. Popolan M. Nössler R. Mitric T. M. Bernhardt V. Bonacic-Koutecky J. Phys. Chem. A 2011 115 951
- (2011) J. Phys. Chem. A , vol.115 , pp. 951
- Popolan, D.M.¹ Nössler, M.² Mitric, R.³ Bernhardt, T.M.⁴ Bonacic-Koutecky, V.⁵

39
- 70349568754
- P. Giannozzi S. Baroni N. Bonini M. Calandra R. Car C. Cavazzoni D. Ceresoli G. Chiarotti M. Cococcioni I. Dabo A. Dal Corso S. De Gironcoli S. Fabris G. Fratesi R. Gebauer U. Gerstmann C. Gougoussis A. Kokalj M. Lazzeri L. Martin-Samos N. Marzari F. Mauri R. Mazzarello S. Paolini A. Pasquarello L. Paulatto C. Sbraccia S. Scandolo G. Sclauzero A. P. Seitsonen A. Smogunov P. Umari R. M. Wentzcovitch J. Phys.: Condens. Matter 2009 21 395502
- (2009) J. Phys.: Condens. Matter , vol.21 , pp. 395502
- Giannozzi, P.¹ Baroni, S.² Bonini, N.³ Calandra, M.⁴ Car, R.⁵ Cavazzoni, C.⁶ Ceresoli, D.⁷ Chiarotti, G.⁸ Cococcioni, M.⁹ Dabo, I.¹⁰ Dal Corso, A.¹¹ De Gironcoli, S.¹² Fabris, S.¹³ Fratesi, G.¹⁴ Gebauer, R.¹⁵ Gerstmann, U.¹⁶ Gougoussis, C.¹⁷ Kokalj, A.¹⁸ Lazzeri, M.¹⁹ Martin-Samos, L.²⁰ more..

40
- 0034625269
- R. A. Kendall E. Aprà D. E. Bernholdt E. J. Bylaska M. Dupuis G. I. Fann R. J. Harrison J. Ju J. A. Nichols J. Nieplocha T. P. Straatsma T. L. Windus A. T. Wong Comput. Phys. Commun. 2000 128 260
- (2000) Comput. Phys. Commun. , vol.128 , pp. 260
- Kendall, R.A.¹ Aprà, E.² Bernholdt, D.E.³ Bylaska, E.J.⁴ Dupuis, M.⁵ Fann, G.I.⁶ Harrison, R.J.⁷ Ju, J.⁸ Nichols, J.A.⁹ Nieplocha, J.¹⁰ Straatsma, T.P.¹¹ Windus, T.L.¹² Wong, A.T.¹³

41
- 24044446168
- K. M. Neyman C. Inntam A. V. Matveev V. A. Nasluzov N. Rösch J. Am. Chem. Soc. 2005 127 11652
- (2005) J. Am. Chem. Soc. , vol.127 , pp. 11652
- Neyman, K.M.¹ Inntam, C.² Matveev, A.V.³ Nasluzov, V.A.⁴ Rösch, N.⁵

42
- 4243943295
- J. P. Perdew K. Burke M. Ernzerhof Phys. Rev. Lett. 1996 77 3865
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

43
- 0000162922
- C. Elsasser M. Fahnle C. T. Chan K. M. Ho Phys. Rev. B: Condens. Matter 1994 49 13975
- (1994) Phys. Rev. B: Condens. Matter , vol.49 , pp. 13975
- Elsasser, C.¹ Fahnle, M.² Chan, C.T.³ Ho, K.M.⁴

44
- 0030588908
- R. W. Warren B. I. Dunlap Chem. Phys. Lett. 1996 262 384
- (1996) Chem. Phys. Lett. , vol.262 , pp. 384
- Warren, R.W.¹ Dunlap, B.I.²

45
- 20544463457
- D. Vanderbilt Phys. Rev. B: Condens. Matter 1990 41 7892
- (1990) Phys. Rev. B: Condens. Matter , vol.41 , pp. 7892
- Vanderbilt, D.¹

46
- 11744322674
- D. Andrae U. Haeussermann M. Dolg H. Stoll H. Preuss Theor. Chim. Acta 1990 77 123
- (1990) Theor. Chim. Acta , vol.77 , pp. 123
- Andrae, D.¹ Haeussermann, U.² Dolg, M.³ Stoll, H.⁴ Preuss, H.⁵

47
- 28844477654
- G. Barcaro A. Fortunelli J. Chem. Theory Comput. 2005 1 972
- (2005) J. Chem. Theory Comput. , vol.1 , pp. 972
- Barcaro, G.¹ Fortunelli, A.²

48
- 79952520835
- D. M. Popolan T. M. Bernhard J. Chem. Phys. 2011 134 091102
- (2011) J. Chem. Phys. , vol.134 , pp. 091102
- Popolan, D.M.¹ Bernhard, T.M.²

49
- 1442282198
- L. D. Socaciu J. Hagen J. Le Roux D. Popolan T. M. Bernhardt L. Wöste S. Vajda J. Chem. Phys. 2004 120 2078
- (2004) J. Chem. Phys. , vol.120 , pp. 2078
- Socaciu, L.D.¹ Hagen, J.² Le Roux, J.³ Popolan, D.⁴ Bernhardt, T.M.⁵ Wöste, L.⁶ Vajda, S.⁷

50
- 84857197660
- Gold
- entire volume
- Gold, Faraday Discuss., 2011, entire volume 152
- (2011) Faraday Discuss. , vol.152

51
- 0021194967
- L. D. Marks Philos. Mag. A 1984 49 81
- (1984) Philos. Mag. A , vol.49 , pp. 81
- Marks, L.D.¹

52
- 1642321245
- J. Hagen L. D. Socaciu J. Le Roux D. Popolan T. M. Bernhardt L. Wöste R. Mitric H. Noack V. Bonacic-Koutecky J. Am. Chem. Soc. 2004 126 3442
- (2004) J. Am. Chem. Soc. , vol.126 , pp. 3442
- Hagen, J.¹ Socaciu, L.D.² Le Roux, J.³ Popolan, D.⁴ Bernhardt, T.M.⁵ Wöste, L.⁶ Mitric, R.⁷ Noack, H.⁸ Bonacic-Koutecky, V.⁹

53
- 0035854541
- R. Asahi T. Morikawa T. Ohwaki K. Aoki Y. Taga Science 2001 293 269
- (2001) Science , vol.293 , pp. 269
- Asahi, R.¹ Morikawa, T.² Ohwaki, T.³ Aoki, K.⁴ Taga, Y.⁵

54
- 33847683270
- V. R. Stamenkovic B. S. Mun M. Arenz K. J. J. Mayrhofer C. A. Lucas G. F. Wang P. N. Ross N. M. Markovic Nat. Mater. 2007 6 241
- (2007) Nat. Mater. , vol.6 , pp. 241
- Stamenkovic, V.R.¹ Mun, B.S.² Arenz, M.³ Mayrhofer, K.J.J.⁴ Lucas, C.A.⁵ Wang, G.F.⁶ Ross, P.N.⁷ Markovic, N.M.⁸

55
- 29244458383
- D. Astruc F. Lu J. R. Aranzaes Angew. Chem., Int. Ed. 2005 44 7852
- (2005) Angew. Chem., Int. Ed. , vol.44 , pp. 7852
- Astruc, D.¹ Lu, F.² Aranzaes, J.R.³

56
- 0037542496
- S. R. Billeter A. Curioni W. Andreoni Comput. Mater. Sci. 2003 27 437
- (2003) Comput. Mater. Sci. , vol.27 , pp. 437
- Billeter, S.R.¹ Curioni, A.² Andreoni, W.³

57
- 47349088900
- J. M. del Campo A. M. Köster J. Chem. Phys. 2008 129 024107
- (2008) J. Chem. Phys. , vol.129 , pp. 024107
- Del Campo, J.M.¹ Köster, A.M.²

58
- 3442902425
- G. Mills H. Jonsson Phys. Rev. Lett. 1994 72 1124
- (1994) Phys. Rev. Lett. , vol.72 , pp. 1124
- Mills, G.¹ Jonsson, H.²

59
- 80053518832
- E. C. Beret L. M. Ghirindelli M. Scheffler Faraday Discuss. 2011 152 153
- (2011) Faraday Discuss. , vol.152 , pp. 153
- Beret, E.C.¹ Ghirindelli, L.M.² Scheffler, M.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.