Topics in Catalysis

, Volume 55, Issue 5–6, pp 353–365 | Cite as

Exploring Computational Design of Size-Specific Subnanometer Clusters Catalysts

  • Glen Allen Ferguson
  • Faisal Mehmood
  • Rees B. Rankin
  • Jeffery P. Greeley
  • Stefan Vajda
  • Larry A. Curtiss
Original Paper

Abstract

Computational design of catalysts is currently an area of significant interest. While this area has made great strides in recent years, these methods have mainly been applied to solid heterogeneous catalysts. An emerging class of catalysts with very promising properties is that constructed from clusters of atoms at or below the nanoscale. The use of computational catalyst design methods for the construction and optimization of subnanometer clusters, however, has not yet been extensively explored. In this review, we discuss recent work on subnanometer catalysts in our group and discuss how computational catalyst design principles are being explored for this class of materials. Specifically, the origin of activity and selectivity for supported metal clusters that catalyze the production of propene and propylene oxide are discussed along with the implications of these studies for implementing a descriptor-based catalyst optimization. The extension of these ideas for designing a catalyst for methanol decomposition is then discussed and an application of a descriptor-based scheme for the optimization of methanol decomposition by subnanometer catalyst is shown.

Keywords

Catalysis Supported metal clusters Subnanometer clusters Propylene oxidation Propane dehydrogenation Methanol decomposition Density functional theory 

References

  1. 1.
    Chorkendorff I, Niemantsverdriet JW (2007) Concepts of modern catalysis and kinetics, 2nd edn. Wiley-VCH, WeinheimGoogle Scholar
  2. 2.
    Kolasinski KW (2008) Surface science: foundations of catalysis and nanoscience, 2nd edn. Wiley, HobokenGoogle Scholar
  3. 3.
    Somorjai GA, Li Y (2010) Introduction to surface chemistry and catalysis, 2nd edn. Wiley, New YorkGoogle Scholar
  4. 4.
    Thomas JM, Thomas WJ (1996) Principles and practice of heterogeneous catalysis, 1st edn. Wiley-VCH, WeinheimGoogle Scholar
  5. 5.
    Arakawa H, Aresta M, Armor JN, Barteau MA, Beckman EJ, Bell AT, Bercaw JE, Creutz C, Dinjus E, Dixon DA, Domen K, DuBois DL, Eckert J, Fujita E, Gibson DH, Goddard WA, Goodman DW, Keller J, Kubas GJ, Kung HH, Lyons JE, Manzer LE, Marks TJ, Morokuma K, Nicholas KM, Periana R, Que L, Rostrup-Nielson J, Sachtler WMH, Schmidt LD, Sen A, Somorjai GA, Stair PC, Stults BR, Tumas W (2001) Chem Rev 101:953CrossRefGoogle Scholar
  6. 6.
    Hermans I, Spier ES, Neuenschwander U, Turra N, Baiker A (2009) Top Catal 52:1162CrossRefGoogle Scholar
  7. 7.
    Hill CL (2007) J Mol Catal Chem 262:2CrossRefGoogle Scholar
  8. 8.
    Vasireddy S, Morreale B, Cugini A, Song C, Spivey JJ (2011) Energy Environ Sci 4:311CrossRefGoogle Scholar
  9. 9.
    Armstrong SK (1998) J Chem Soc Perkin Trans 1:371CrossRefGoogle Scholar
  10. 10.
    Curran, DP (1988) Synth Stuttgart 489Google Scholar
  11. 11.
    de la Hoz A, Diaz-Ortiz A, Moreno A (2005) Chem Soc Rev 34:164CrossRefGoogle Scholar
  12. 12.
    Dotz KH (1984) Angewandte Chemie Int Ed Engl 23:587CrossRefGoogle Scholar
  13. 13.
    Grubbs RH, Chang S (1998) Tetrahedron 54:4413CrossRefGoogle Scholar
  14. 14.
    Kobayashi S, Sugiura M, Kitagawa H, Lam WWL (2002) Chem Rev 102:2227CrossRefGoogle Scholar
  15. 15.
    Kotha S, Lahiri K, Kashinath D (2002) Tetrahedron 58:9633CrossRefGoogle Scholar
  16. 16.
    Schreiber SL (2000) Science 287:1964CrossRefGoogle Scholar
  17. 17.
    Tanaka K, Toda F (2000) Chem Rev 100:1025CrossRefGoogle Scholar
  18. 18.
    Chu SY (1978) Tetrahedron 34:645CrossRefGoogle Scholar
  19. 19.
    Day AC (1975) J Am Chem Soc 97:2431CrossRefGoogle Scholar
  20. 20.
    Hails MJ, Mann BE, Spencer CM (1983) J Chem Soc Chem Commun 120Google Scholar
  21. 21.
    Hoffmann R, Woodward RB (1970) Science (New York) 167:825CrossRefGoogle Scholar
  22. 22.
    Lowe JP (1974) J Am Chem Soc 96:3759CrossRefGoogle Scholar
  23. 23.
    Pennings MLM, Reinhoudt DN, Harkema S, Vanhummel GJ (1980) J Am Chem Soc 102:7570CrossRefGoogle Scholar
  24. 24.
    Seitz WA, Welsher TL, Yurke B, Matsen FA (1978) J Am Chem Soc 100:4679CrossRefGoogle Scholar
  25. 25.
    Welsher TL, Seitz WA, Yurke B, Gonzales RA, Matsen FA (1977) J Am Chem Soc 99:8389CrossRefGoogle Scholar
  26. 26.
    Wollenbe RH, Belloli R (1974) Chem Br 10:95Google Scholar
  27. 27.
    Iglesia E, Boudart M (1991) J Phys Chem 95:7011CrossRefGoogle Scholar
  28. 28.
    Kobune M, Sato S, Takahashi R (2008) J Mol Catal Chem 279:10CrossRefGoogle Scholar
  29. 29.
    Martin GA (1978) Vide Sci Tech Et Appl 199Google Scholar
  30. 30.
    Montgomery J (2011) Science 333:1387CrossRefGoogle Scholar
  31. 31.
    Robbins DW, Hartwig JF (2011) Science 333:1423CrossRefGoogle Scholar
  32. 32.
    Somorjai GA (990) Abstracts of papers of the Am Chem Soc 199:42Google Scholar
  33. 33.
    Somorjai GA (1991) Catal Lett 7:169CrossRefGoogle Scholar
  34. 34.
    Somorjal GA, Carrazza J (1986) Ind Eng Chem Fundam 25:63CrossRefGoogle Scholar
  35. 35.
    Stucky G, Hardwick S, Payne V, Shapley J (1981) Abstracts of Papers of the Am Chem Soc 181:134Google Scholar
  36. 36.
    Taghavi MB, Pajonk GM, Teichner SJ (1979) J Colloid Interface Sci 71:451CrossRefGoogle Scholar
  37. 37.
    Munter TR, Landis DD, Abild-Pedersen F, Jones G, Wang S, Bligaard T (2009) Comput Sci Discov 2Google Scholar
  38. 38.
    Greeley J, Jaramillo TF, Bonde J, Chorkendorff IB, Norskov JK (2006) Nat Mater 5:909CrossRefGoogle Scholar
  39. 39.
    Lei Y, Mehmood F, Lee S, Greeley J, Lee B, Seifert S, Winans RE, Elam JW, Meyer RJ, Redfern PC, Teschner D, Schlogl R, Pellin MJ, Curtiss LA, Vajda S (2010) Science 328:224CrossRefGoogle Scholar
  40. 40.
    Vajda S, Pellin MJ, Greeley JP, Marshall CL, Curtiss LA, Ballentine GA, Elam JW, Catillon-Mucherie S, Redfern PC, Mehmood F, Zapol P (2009) Nat Mater 8:213CrossRefGoogle Scholar
  41. 41.
    Mehmood F, Greeley J, Curtiss LA (2009) J Phys Chem C 113:21789CrossRefGoogle Scholar
  42. 42.
    Mehmood F, Greeley J, Zapol P, Curtiss LA (2010) J Phys Chem B 114:14458CrossRefGoogle Scholar
  43. 43.
    Mehmood F, Rankin RB, Greeley JP, Curtiss LA (2012) Phys Chem Chem PhysGoogle Scholar
  44. 44.
    Toulhoat H, Raybaud P (2003) J Catal 216:63CrossRefGoogle Scholar
  45. 45.
    Andersson MP, Bligaard T, Kustov A, Larsen KE, Greeley J, Johannessen T, Christensen CH, Norskov JK (2006) J Catal 239:501CrossRefGoogle Scholar
  46. 46.
    Bengaard HS, Norskov JK, Sehested J, Clausen BS, Nielsen LP, Molenbroek AM, Rostrup-Nielsen JR (2002) J Catal 209:365CrossRefGoogle Scholar
  47. 47.
    Bligaard T, Norskov JK, Dahl S, Matthiesen J, Christensen CH, Sehested J (2004) J Catal 224:206CrossRefGoogle Scholar
  48. 48.
    Jacobsen CJH, Dahl S, Boisen A, Clausen BS, Topsoe H, Logadottir A, Norskov JK (2002) J Catal 205:382CrossRefGoogle Scholar
  49. 49.
    Jacobsen CJH, Dahl S, Clausen BS, Bahn S, Logadottir A, Norskov JK (2001) J Am Chem Soc 123:8404CrossRefGoogle Scholar
  50. 50.
    Norskov JK, Abild-Pedersen F (2009) Nature 461:1223CrossRefGoogle Scholar
  51. 51.
    Norskov JK, Abild-Pedersen F, Studt F, Bligaard T (2011) Proc Nat Acad Sci USA 108:937CrossRefGoogle Scholar
  52. 52.
    Norskov JK, Bligaard T, Rossmeisl J, Christensen CH (2009) Nat Chem 1:37CrossRefGoogle Scholar
  53. 53.
    Baer R, Livshits E, Salzner U (2010) Tuned range-separated hybrids in density functional theory. In: Annual review of physical chemistry Leone SR, Cremer PS, Groves JT, Johnson MA, vol 61, p 85Google Scholar
  54. 54.
    Johnson ER, Mackie ID, DiLabio GA (2009) J Phys Org Chem 22:1127CrossRefGoogle Scholar
  55. 55.
    Rudra I, Wu Q, Van Voorhis, T (2006) J Chem Phys 124Google Scholar
  56. 56.
    Wu Q, Kaduk B, Van Voorhis T (2009) J Chem Phys 130:034109CrossRefGoogle Scholar
  57. 57.
    Wu Q, Van Voorhis T (2006) J Chem Theory Comput 2:765CrossRefGoogle Scholar
  58. 58.
    Cohen AJ, Mori-Sanchez P, Yang W (2008) Science 321:792CrossRefGoogle Scholar
  59. 59.
    Chai JD, Head-Gordon M (2009) J Chem Phys 131Google Scholar
  60. 60.
    Wu Q, Van Voorhis T (2005) Phys Rev A 72Google Scholar
  61. 61.
    Besenbacher F, Chorkendorff I, Clausen BS, Hammer B, Molenbroek AM, Norskov JK, Stensgaard I (1998) Science 279:1913CrossRefGoogle Scholar
  62. 62.
    Bjorketun ME, Karlberg GS, Rossmeisl J, Chorkendorff I, Wolfschmidt H, Stimming U, Norskov JK (2011) Phys Rev B 84Google Scholar
  63. 63.
    Grabow LC, Studt F, Abild-Pedersen F, Petzold V, Kleis J, Bligaard T, Norskov JK (2011) Angewandte Chemie Int Ed 50:4601CrossRefGoogle Scholar
  64. 64.
    Greeley J, Mavrikakis M (2004) J Am Chem Soc 126:3910CrossRefGoogle Scholar
  65. 65.
    Norskov JK, Bligaard T, Logadottir A, Kitchin JR, Chen JG, Pandelov S (2005) J Electrochem Soc 152:J23CrossRefGoogle Scholar
  66. 66.
    Sehested J, Larsen KE, Kustov AL, Frey AM, Johannessen T, Bligaard T, Andersson MP, Norskov JK, Christensen CH (2007) Top Catal 45:9CrossRefGoogle Scholar
  67. 67.
    Abild-Pedersen F, Greeley J, Studt F, Rossmeisl J, Munter TR, Moses PG, Skulason E, Bligaard T, Norskov JK (2007) Phys Rev Lett 99Google Scholar
  68. 68.
    Wang S, Petzold V, Tripkovic V, Kleis J, Howalt JG, Skulason E, Fernandez EM, Hvolbaek B, Jones G, Toftelund A, Falsig H, Bjorketun M, Studt F, Abild-Pedersen F, Rossmeisl J, Norskov JK, Bligaard T (2011) Phys Chem Chem Phys 13:20760CrossRefGoogle Scholar
  69. 69.
    Vojvodic A, Calle-Vallejo F, Guo W, Wang S, Toftelund A, Studt F, Martinez JI, Shen J, Man IC, Rossmeisl J, Bligaard T, Norskov JK, Abild-Pedersen F (2011) J Chem Phys 134Google Scholar
  70. 70.
    Nilsson A, Pettersson LGM, Hammer B, Bligaard T, Christensen CH, Norskov JK (2005) Catal Lett 100:111CrossRefGoogle Scholar
  71. 71.
    Dahl S, Logadottir A, Jacobsen CJH, Norskov JK (2001) Appl Catal Gen 222:19CrossRefGoogle Scholar
  72. 72.
    Idotdotnogbrevelu N, Kitchin JR (2010) Phys Rev B 82:045414 (5 pp)CrossRefGoogle Scholar
  73. 73.
    Hammer B, Norskov JK (1995) Nature 376:238CrossRefGoogle Scholar
  74. 74.
    Greeley J, Mavrikakis M (2004) Nat Mater 3:810CrossRefGoogle Scholar
  75. 75.
    Bronsted JN (1928) Chem Rev 5:231CrossRefGoogle Scholar
  76. 76.
    Evans MC, Polanyi M (1937) Trans Faraday Soc 33Google Scholar
  77. 77.
    Liu ZP, Hu P (2001) J Chem Phys 115:4977CrossRefGoogle Scholar
  78. 78.
    Liu ZP, Hu P (2001) J Chem Phys 114:8244CrossRefGoogle Scholar
  79. 79.
    Michaelides A, Hu P (2000) J Am Chem Soc 122:9866CrossRefGoogle Scholar
  80. 80.
    Michaelides A, Liu ZP, Zhang CJ, Alavi A, King DA, Hu P (2003) J Am Chem Soc 125:3704CrossRefGoogle Scholar
  81. 81.
    Aizawa M, Lee S, Anderson SL (2003) Surf Sci 542:253CrossRefGoogle Scholar
  82. 82.
    Alexeev O, Gates BC (1998) J Catal 176:310CrossRefGoogle Scholar
  83. 83.
    Alexeev OS, Gates BC (2003) Ind Eng Chem Res 42:1571CrossRefGoogle Scholar
  84. 84.
    Alexeev OS, Kim DW, Gates BC (2000) J Mol Catal Chem 162:67CrossRefGoogle Scholar
  85. 85.
    Alexeev OS, Li F, Amiridis MD, Gates BC (2005) J Phys Chem B 109:2338CrossRefGoogle Scholar
  86. 86.
    Allard LF, Panjabi GA, Salvi SN, Gates BC (2002) Nano Lett 2:381CrossRefGoogle Scholar
  87. 87.
    Argo AM, Gates BC (2003) J Phys Chem B 107:5519CrossRefGoogle Scholar
  88. 88.
    Argo AM, Goellner JF, Phillips BL, Panjabi GA, Gates BC (2001) J Am Chem Soc 123:2275CrossRefGoogle Scholar
  89. 89.
    Argo AM, Odzak JF, Gates BC (2003) J Am Chem Soc 125:7107CrossRefGoogle Scholar
  90. 90.
    Chen MS, Goodman DW (2004) Science 306:252CrossRefGoogle Scholar
  91. 91.
    Chretien S, Buratto SK, Metiu H (2007) Curr Opin Solid State Mater Sci 11:62CrossRefGoogle Scholar
  92. 92.
    Chretien S, Metiu H (2008) J Chem Phys 129Google Scholar
  93. 93.
    di Paola C, Baletto F (2011) Phys Chem Chem Phys 13:7701CrossRefGoogle Scholar
  94. 94.
    Dietsche R, Lim DC, Bubek M, Lopez-Salido I, Gantefoer G, Kim YD (2008) Appl Phys Mater Sci Process 90:395CrossRefGoogle Scholar
  95. 95.
    Fayet P, Kaldor A, Cox DM (1990) J Chem Phys 92:254CrossRefGoogle Scholar
  96. 96.
    Gates BC (1995) Chem Rev 95:511CrossRefGoogle Scholar
  97. 97.
    Gates BC (2000) J Mol Catal Chem 163:55CrossRefGoogle Scholar
  98. 98.
    Gross E, Asscher M (2010) Langmuir 26:16226CrossRefGoogle Scholar
  99. 99.
    Hakkinen H, Yoon B, Landman U, Li X, Zhai HJ, Wang LS (2003) J Phys Chem A 107:6168CrossRefGoogle Scholar
  100. 100.
    Haruta M (1997) Catal Today 36:153CrossRefGoogle Scholar
  101. 101.
    Hsu W-D, Ichihashi M, Kondow T, Sinnott SB (2007) J Phys Chem A 111:441CrossRefGoogle Scholar
  102. 102.
    Huber B, Hakkinen H, Landman U, Moseler M (2006) Comput Mater Sci 35:371CrossRefGoogle Scholar
  103. 103.
    Knickelbein MB, Koretsky GM (1998) J Phys Chem A 102:580CrossRefGoogle Scholar
  104. 104.
    Kulkarni A, Lobo-Lapidus RJ, Gates BC (2010) Chem Commun 46:5997CrossRefGoogle Scholar
  105. 105.
    Lee S, Fan CY, Wu TP, Anderson SL (2005) J Chem Phys 123Google Scholar
  106. 106.
    Somorjai GA, Contreras AM, Montano M, Rioux RM (2006) Proc Nat Acad Sci USA 103:10577CrossRefGoogle Scholar
  107. 107.
    Uzun A, Dixon DA, Gates BC (2011) Chemcatchem 3:95CrossRefGoogle Scholar
  108. 108.
    Varazo K, Parsons FW, Ma S, Chen DA (2004) J Phys Chem B 108:18274CrossRefGoogle Scholar
  109. 109.
    Worz AS, Judai K, Abbet S, Heiz U (2003) J Am Chem Soc 125:7964CrossRefGoogle Scholar
  110. 110.
    Xu Z, Xiao FS, Purnell SK, Alexeev O, Kawi S, Deutsch SE, Gates BC (1994) Nature 372:346CrossRefGoogle Scholar
  111. 111.
    Yu S, Zeng Q, Yang S, Yang M (2010) J Phys B Atom Mol Opt Phys 43Google Scholar
  112. 112.
    Yudanov IV, Genest A, Roesch N (2011) J Cluster Sci 22:433CrossRefGoogle Scholar
  113. 113.
    Zhou C, Yao S, Wu J, Forrey RC, Chen L, Tachibana A, Cheng H (2008) Phys Chem Chem Phys 10:5445CrossRefGoogle Scholar
  114. 114.
    Jiang T, Mowbray DJ, Dobrin S, Falsig H, Hvolbaek B, Bligaard T, Norskov JK (2009) J Phys Chem C 113:10548CrossRefGoogle Scholar
  115. 115.
    Lee S, Lee B, Mehmood F, Seifert S, Libera JA, Elam JW, Greeley J, Zapol P, Curtiss LA, Pellin MJ, Stair PC, Winans RE, Vajda S (2010) J Phys Chem C 114:10342CrossRefGoogle Scholar
  116. 116.
    Abbet S, Sanchez A, Heiz U, Schneider WD, Ferrari AM, Pacchioni G, Rosch N (2000) J Am Chem Soc 122:3453CrossRefGoogle Scholar
  117. 117.
    Anderson SL (2005) Abstracts of Papers of the Am Chem Soc 229:U724Google Scholar
  118. 118.
    Arenz M, Landman U, Heiz U (2006) Chem Phys Chem 7:1871CrossRefGoogle Scholar
  119. 119.
    Bromann K, Brune H, Felix C, Harbich W, Monot R, Buttet J, Kern K (1997) Surf Sci 377:1051CrossRefGoogle Scholar
  120. 120.
    Cox DM, Kessler B, Fayet P, Eberhardt W, Fu Z, Sondericher D, Sherwood R, Kaldor A (1992) Nanostruct Mater 1Google Scholar
  121. 121.
    Fan CY, Wu TP, Kaden WE, Anderson SL (2006) Surf Sci 600:461CrossRefGoogle Scholar
  122. 122.
    Fayet P, Eberhardt W, Cox D, Fu Z, Sondericker D, Sherwood R, Kaldor A (1990) Helv Phys Acta 63:787Google Scholar
  123. 123.
    Fedrigo S, Harbich W, Buttet J (1998) Phys Rev B 58:7428CrossRefGoogle Scholar
  124. 124.
    Gilb S, Arenz M, Heiz U (2006) Low Temp Phys 32:1097CrossRefGoogle Scholar
  125. 125.
    Habibpour V, Wang ZW, Palmer RE, Heiz U (2011) J Appl Sci 11Google Scholar
  126. 126.
    Harbich W, Sieber C, Meiwes-Broer KH, Felix C (2007) Phys Rev B 76Google Scholar
  127. 127.
    Heiz U, Schneider WD (2000) J Phys D Appl Phys 33:R85CrossRefGoogle Scholar
  128. 128.
    Heiz U (1998) Appl Phys Mater Sci Process 67:621CrossRefGoogle Scholar
  129. 129.
    Heiz U, Schneider WD (2001) Crit Rev Solid State Mater Sci 26:251CrossRefGoogle Scholar
  130. 130.
    Heiz U, Vanolli F, Sanchez A, Schneider WD (1998) J Am Chem Soc 120:9668CrossRefGoogle Scholar
  131. 131.
    Jodicke H, Schaub R, Bhowmick A, Monot R, Buttet J, Harbich W (2000) Rev Sci Instrum 71:2818CrossRefGoogle Scholar
  132. 132.
    Kaden WE, Kunkel WA, Kane MD, Roberts FS, Anderson SL (2010) J Am Chem Soc 132:13097CrossRefGoogle Scholar
  133. 133.
    Kartouzian A, Thaemer M, Soini T, Peter J, Pitschi P, Gilb S, Heiz U (2008) J Appl Phys 104Google Scholar
  134. 134.
    Kunz S, Hartl K, Nesselberger M, Schweinberger FF, Kwon G, Hanzlik M, Mayrhofer KJJ, Heiz U, Arenz M (2010) Phys Chem Chem Phys 12:10288CrossRefGoogle Scholar
  135. 135.
    Lecoultre S, Rydlo A, Felix C, Buttet J, Gilb S, Harbich W (2011) J Chem Phys 134Google Scholar
  136. 136.
    Lee S, Fan CY, Wu TP, Anderson SL (2005) Surf Sci 578:5CrossRefGoogle Scholar
  137. 137.
    Sanchez A, Abbet S, Heiz U, Schneider WD, Hakkinen H, Barnett RN, Landman U (1999) J Phys Chem A 103:9573CrossRefGoogle Scholar
  138. 138.
    Schaffner MH, Patthey F, Heiz U, Schneider WD, Kuffer O, Roy HV, Fayet P, Gimzewski JK, Berndt R (1998) Eur Phys J D 2:79CrossRefGoogle Scholar
  139. 139.
    Trevor DJ, Cox DM, Kaldor A (1990) J Am Chem Soc 112:3742CrossRefGoogle Scholar
  140. 140.
    Vandoni G, Felix C, Goyhenex C, Monot R, Buttet J, Harbich W (1995) Surf Sci 331:838CrossRefGoogle Scholar
  141. 141.
    Wu T, Kaden WE, Kunkel WA, Anderson SL (2009) Surf Sci 603:2764CrossRefGoogle Scholar
  142. 142.
    Yuan Z, Stephan R, Hanf MC, Becht JM, Le Drian C, Hugentobler M, Harbich W, Wetzel P (2011) Eur Phys J D 63:401CrossRefGoogle Scholar
  143. 143.
    Zakin MR, Cox DM, Kaldor A (1987) J Phys Chem 91:5224CrossRefGoogle Scholar
  144. 144.
    Negreiros FR, Apra E, Barcaro G, Sementa L, Vajda S, Fortunelli A (2012) Nanoscale 4:1208CrossRefGoogle Scholar
  145. 145.
    Lee S, Lee B, Seifert S, Vajda S, Winans RE (2011) Nucl Instrum Method Phys Res A 649:203CrossRefGoogle Scholar
  146. 146.
    Barcaro G, Fortunelli A (2008) Faraday Discussions 138:37Google Scholar
  147. 147.
    Deng W, Lee S, Libera JA, Elam JW, Vajda S, Marshall CL (2011) Appl Catal General 393:29CrossRefGoogle Scholar
  148. 148.
    Fortunelli A, Velasco AM (2002) Theochem 586:17CrossRefGoogle Scholar
  149. 149.
    Lee S, Lee B, Seifert S, Vajda S, Winans RE (2011) Nucl Instrum Method Phys Res 649:200CrossRefGoogle Scholar
  150. 150.
    Lee S, Lee B, Seifert S, Winans RE, Di Vece M, Vajda S (2011) Preprint of the Am Chem Soc Div Petrol Chem 241Google Scholar
  151. 151.
    Lee S, Molina LM, Lopez MJ, Alonso JA, Hammer B, Lee B, Seifert S, Winans RE, Elam JW, Pellin MJ, Vajda S (2009) Angewandte Chemie Int Ed 48:1467CrossRefGoogle Scholar
  152. 152.
    Molina LM, Lee S, Sell K, Barcaro G, Fortunelli A, Lee B, Seifert S, Winans RE, Elam JW, Pellin MJ, Barke I, von Oeynhausen V, Lei Y, Meyer RJ, Alonso JA, Rodriguez AF, Kleibert A, Giorgio S, Henry CR, Meiwes-Broer K-H, Vajda S (2011) Catal Today 160:116CrossRefGoogle Scholar
  153. 153.
    Vajda S, Lee S, Di Vece M, Lee B, Seifert S, Winans RE, Ferguson GA, Curtiss LA, Greeley JP, Qian Q, Neurock M, Goergen S, Si R, Stephanopoulos M, Wang X, Haller GL Pfefferle LA (2011) Preprint of the Am Chem Soc Div Petrol Chem 56:408Google Scholar
  154. 154.
    Yin F, Lee S, Abdela A, Vajda S, Palmer RE (2011) J Chem Phys 134:141101CrossRefGoogle Scholar
  155. 155.
    Aprile C, Corma A, Garcia H (2008) Phys Chem Chem Phys 10:769CrossRefGoogle Scholar
  156. 156.
    Barcaro G, Fortunelli A (2007) J Phys Chem C 111:11384CrossRefGoogle Scholar
  157. 157.
    Boronat M, Concepcion P, Corma A (2009) J Phys Chem C 113:16772CrossRefGoogle Scholar
  158. 158.
    Christopher P, Xin H, Linic S (2011) Nat Chem 3:467Google Scholar
  159. 159.
    Cinquini F, Delbecq F, Sautet P (2009) Phys Chem Chem Phys 11:11546CrossRefGoogle Scholar
  160. 160.
    Freund H-J, Meijer G, Scheffler M, Schlogl R, Wolf M (2011) Angewandte Chemie Int Ed 50:10064CrossRefGoogle Scholar
  161. 161.
    Joshi AM, Delgass WN, Thomson KT (2006) J Phys Chem B 110:2572CrossRefGoogle Scholar
  162. 162.
    Joshi AM, Delgass WN, Thomson KT (2007) J Phys Chem C 111:7384CrossRefGoogle Scholar
  163. 163.
    Mager-Maury C, Bonnard G, Chizallet C, Sautet P, Raybaud P (2011) Chemcatchem 3:200CrossRefGoogle Scholar
  164. 164.
    Paz-Borbon LO, Johnston RL, Barcaro G, Fortunelli A (2009) Eur Phys J D 52:131CrossRefGoogle Scholar
  165. 165.
    Xu Y, Shelton WA, Schneider WF (2006) Abstracts of Papers of the Am Chem Soc 232Google Scholar
  166. 166.
    Xu Y, Shelton WA, Schneider WF (2006) J Phys Chem B 110:16591CrossRefGoogle Scholar
  167. 167.
    Xu Y, Shelton WA, Schneider WF (2006) Abstracts of Papers of the Am Chem Soc 231Google Scholar
  168. 168.
    Ye X, Shelton WA, Schneider WF (2006) J Phys Chem A 110Google Scholar
  169. 169.
  170. 170.
  171. 171.
    Silberova B, Fathi M, Holmen A (2004) Appl Catal General 276:17CrossRefGoogle Scholar
  172. 172.
    Argyle MD, Chen KD, Bell AT, Iglesia E (2002) J Catal 208:139CrossRefGoogle Scholar
  173. 173.
    Redfern PC, Zapol P, Sternberg M, Adiga SP, Zygmunt SA, Curtiss LA (2006) J Phys Chem B 110:8363CrossRefGoogle Scholar
  174. 174.
    Fleming I (2010) Frontier orbitals and organic chemical reactions, 2nd edn. Wiley, LondonCrossRefGoogle Scholar
  175. 175.
    Fukui K, Yonezawa T, Shingu H (1952) J Chem Phys 20Google Scholar
  176. 176.
    Kato S (2000) Theor Chem Acc 103:219Google Scholar
  177. 177.
    Kahlich D, Wiechern U, Lindner J (2011) Propylene Oxide. http://onlinelibrary.wiley.com/doi/10.1002/14356007.a22_239.pub2/abstract
  178. 178.
  179. 179.
    Tullo A (2004) Chem Eng News 82:15CrossRefGoogle Scholar
  180. 180.
    Luo MF, Lu JQ, Li C (2003) Catal Lett 86:43CrossRefGoogle Scholar
  181. 181.
    de Oliveira AL, Wolf A, Schuth F (2001) Catal Lett 73:157CrossRefGoogle Scholar
  182. 182.
    Linic S, Christopher P (2010) Chemcatchem 2:1061CrossRefGoogle Scholar
  183. 183.
    Hagen J, Socaciu-Siebert LD, Le Roux J, Popolan D, Vajda S, Bernhardt TM, Woeste L (2007) Int J Mass Spectrom 261:152CrossRefGoogle Scholar
  184. 184.
    Socaciu LD, Hagen J, Le Roux J, Popolan D, Bernhardt TM, Woste L, Vajda S (2004) J Chem Phys 120:2078CrossRefGoogle Scholar
  185. 185.
    Broclawik E, Zalucka J, Kozyra P, Mitoraj M, Datka J (2011) Catal Today 169:45CrossRefGoogle Scholar
  186. 186.
    Chen D, Qu Z, Shen S, Li X, Shi Y, Wang Y, Fu Q, Wu J (2011) Catal Today 175:338CrossRefGoogle Scholar
  187. 187.
    Preda G, Pacchioni G (2011) Catal Today 177:31CrossRefGoogle Scholar
  188. 188.
    Shen S, Zhuang J, Yang Y, Wang X (2011) Nanoscale 3:272CrossRefGoogle Scholar
  189. 189.
    Shimizu K-i, Kawachi H, Komai S-i, Yoshida K, Sasaki Y, Satsuma A (2011) Catal Today 175:93CrossRefGoogle Scholar
  190. 190.
    Vajda S, Lee S, Sell K, Barke I, Kleibert A, von Oeynhausen V, Meiwes-Broer KH, Rodriguez AF, Elam JW, Pellin MM, Lee B, Seifert S, Winans RE (2009) J Chem Phys 131Google Scholar
  191. 191.
    Ye Q, Zhao J, Huo F, Wang J, Cheng S, Kang T, Dai H (2011) Catal Today 175:603CrossRefGoogle Scholar
  192. 192.
    Fonticelli MH, Benitez G, Carro P, Azzaroni O, Salvarezza RC, Gonzalez S, Torres D, Illas F (2008) J Phys Chem C 112:4557CrossRefGoogle Scholar
  193. 193.
    Illas F, Torres D, Neyman KM (2006) Chem Phys Lett 429Google Scholar
  194. 194.
    Roldan A, Torres D, Ricart JM, Illas F (2008) Surf Sci 602:2639CrossRefGoogle Scholar
  195. 195.
    Roldan A, Torres D, Ricart JM, Illas F (2009) J Mol Catal Chem 306:6CrossRefGoogle Scholar
  196. 196.
    Torres D, Carro P, Salvarezza RC, Illas F (2006) Phys Rev Lett 97:226103CrossRefGoogle Scholar
  197. 197.
    Torres D, Illas F (2006) J Phys Chem B 110:13310CrossRefGoogle Scholar
  198. 198.
    Torres D, Illas F, Lambert RM (2008) J Catal 260:380CrossRefGoogle Scholar
  199. 199.
    Torres D, Lopez N, Illas F (2006) J Catal 243:404CrossRefGoogle Scholar
  200. 200.
    Torres D, Lopez N, Illas F, Lambert RM (2005) J Am Chem Soc 127:10774CrossRefGoogle Scholar
  201. 201.
    Torres D, Lopez N, Illas F, Lambert RM (2007) Angewandte Chemie Int Ed 46:2055CrossRefGoogle Scholar
  202. 202.
    Torres D, Neyman KM, Illas F (2006) Chem Phys Lett 429:86CrossRefGoogle Scholar
  203. 203.
    Desai SK, Pallassana V, Neurock M (2001) J Phys Chem B 105:9171CrossRefGoogle Scholar
  204. 204.
    Johnson MA, Stefanovich EV, Truong TN (1997) J Phys Chem B 101:3196CrossRefGoogle Scholar
  205. 205.
    Agrell J, Germani G, Jaras SG, Boutonnet M (2003) Appl Catal General 242:233CrossRefGoogle Scholar
  206. 206.
    Borchert H, Juergens B, Nowitzki T, Behrend P, Borchert Y, Zielasek V, Giorgio S, Henry CR, Baeumer M (2008) J Catal 256:24CrossRefGoogle Scholar
  207. 207.
    Chen AK, Masel R (1995) Surf Sci 343:17CrossRefGoogle Scholar
  208. 208.
    Chen JJ, Jiang ZC, Zhou Y, Chakraborty BR, Winograd N (1995) Surf Sci 328:248CrossRefGoogle Scholar
  209. 209.
    de la Fuente OR, Borasio M, Galletto P, Rupprechter G, Freund HJ (2004) Surf Sci 566:740CrossRefGoogle Scholar
  210. 210.
    Desai SK, Neurock M, Kourtakis K (2002) J Phys Chem B 106:2559CrossRefGoogle Scholar
  211. 211.
    Francis SM, Leibsle FM, Haq S, Xiang N, Bowker M (1994) Surf Sci 315:284CrossRefGoogle Scholar
  212. 212.
    Gomes JRB, Gomes J (2000) J Electroanal Chem 483:180CrossRefGoogle Scholar
  213. 213.
    Greeley J, Mavrikakis M (2002) J Catal 208:291CrossRefGoogle Scholar
  214. 214.
    Imamura S, Yamane H, Kanai H, Saito Y, Utani K (2002) J Jpn Petrol Inst 45:222CrossRefGoogle Scholar
  215. 215.
    Jiang R, Guo W, Li M, Fu D, Shan H (2009) J Phys Chem C 113:4188CrossRefGoogle Scholar
  216. 216.
    Kim KS, Barteau MA (1989) Surf Sci 223:13CrossRefGoogle Scholar
  217. 217.
    Kruse N, Rebholz M, Matolin V, Chuah GK, Block JH (1990) Surf Sci 238:L457CrossRefGoogle Scholar
  218. 218.
    Lim KH, Chen Z-X, Neyman KM, Roesch N (2006) J Phys Chem B 110:14890CrossRefGoogle Scholar
  219. 219.
    Lindstrom B, Agrell J, Pettersson LJ (2003) Chem Eng J 93:91CrossRefGoogle Scholar
  220. 220.
    Matsumura Y, Shen WJ (2003) Top Catal 22:271CrossRefGoogle Scholar
  221. 221.
    Mei D, Deskins NA, Dupuis M, Ge Q (2008) J Phys Chem C 112:4257CrossRefGoogle Scholar
  222. 222.
    Mei D, Xu L, Henkelman G (2009) J Phys Chem C 113:4522CrossRefGoogle Scholar
  223. 223.
    Russell JN, Gates SM, Yates JT (1985) Surf Sci 163:516CrossRefGoogle Scholar
  224. 224.
    Sakong S, Gross A (2005) J Catal 231:420CrossRefGoogle Scholar
  225. 225.
    Sakong S, Gross A (2007) J Phys Chem A 111:8814CrossRefGoogle Scholar
  226. 226.
    Yamin LJ, Gomez MF, Arrua LA (2004) J Mol Struct Theochem 684:159CrossRefGoogle Scholar
  227. 227.
    Ferrin P, Simonetti D, Kandoi S, Kunkes E, Dumesic JA, Norskov JK, Mavrikakis M (2009) J Am Chem Soc 131:5809CrossRefGoogle Scholar
  228. 228.
    Foo ASY, Lim KH (2009) Catal Lett 127:113CrossRefGoogle Scholar
  229. 229.
    Gomes JRB, Gomes J (2001) Surf Sci 471:59CrossRefGoogle Scholar
  230. 230.
    Gomes JRB, Gomes J, Illas F (2001) J Mol Catal Chem 170:187CrossRefGoogle Scholar
  231. 231.
    Fernandez EM, Moses PG, Toftelund A, Hansen HA, Martinez JI, Abild-Pedersen F, Kleis J, Hinnemann B, Rossmeisl J, Bligaard T, Norskov JK (2008) Angewandte Chemie Int Ed 47:4683CrossRefGoogle Scholar
  232. 232.
    Albers RC, Christensen NE, Svane A (2009) J Phys Conden Matter 21Google Scholar
  233. 233.
    Anisimov VI, Aryasetiawan F, Lichtenstein AI (1997) J Phys Condens Matter 9:767CrossRefGoogle Scholar
  234. 234.
    Petukhov AG, Mazin II Chioncel L, Lichtenstein AI (2003) Phys Rev B 67Google Scholar
  235. 235.
    Raghavachari K, Trucks GW, Pople JA, Headgordon M (1989) Chem Phys Lett 157:479CrossRefGoogle Scholar
  236. 236.
    Curtiss LA, Redfern PC, Raghavachari K (2007) J Chem Phys 127Google Scholar
  237. 237.
    Curtiss LA, Redfern PC, Raghavachari K (2007) J Chem Phys 126Google Scholar
  238. 238.
    Curtiss LA, Redfern PC, Raghavachari K (2010) Chem Phys Lett 499:168CrossRefGoogle Scholar
  239. 239.
    Curtiss LA, Redfern PC, Raghavachari K (2011) Wiley Interdiscip Rev Comput Mol Sci 1:810Google Scholar
  240. 240.
    Das SR, Williams TG, Drummond ML, Wilson AK (2010) J Phys Chem A 114:9394CrossRefGoogle Scholar
  241. 241.
    Jorgensen KR, Oyedepo GA, Wilson AK (2011) J Hazard Mater 186:583CrossRefGoogle Scholar
  242. 242.
    Oyedepo GA, Wilson AK (2010) J Phys Chem A 114:8806CrossRefGoogle Scholar
  243. 243.
    Oyedepo GA, Wilson AK (2011) Chem Phys Chem 12:3320CrossRefGoogle Scholar
  244. 244.
    Barnes EC, Petersson GA (2010) J Chem Phys 132Google Scholar
  245. 245.
    Spescha MJ, Barnes EC, Petersson GA (2007) Abstracts of Papers of the Am Chem Soc 234Google Scholar

Copyright information

© Springer Science+Business Media, LLC 2012

Authors and Affiliations

  • Glen Allen Ferguson
    • 1
  • Faisal Mehmood
    • 1
    • 2
  • Rees B. Rankin
    • 3
  • Jeffery P. Greeley
    • 3
  • Stefan Vajda
    • 1
    • 3
    • 4
  • Larry A. Curtiss
    • 1
    • 3
  1. 1.Materials Science Division Argonne National LaboratoryArgonneUSA
  2. 2.Air Force Research LaboratoryMaterials & Manufacturing DirectorateWright-Patterson Air Force BaseUSA
  3. 3.Center for Nanoscale MaterialsArgonne National LaboratoryArgonneUSA
  4. 4.Department of Chemical and Environmental EngineeringYale UniversityNew HavenUSA

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