Adsorbed CO induced change of the adsorption site and charge of Au adatoms on FeO(111)/Ru(0001)

doi:10.1016/S1872-2067(12)60664-0

Abstract

Abstract:

A first principles study of the influence of CO adsorption on the charge state, adsorption site, and stability of Au adatoms on FeO/Ru(0001) was presented. Calculations were first carried out to explore the detailed interface structure of a bilayer FeO(111) film on Ru(0001). The HCP domain inside the Moire supercell has a rather small rumpling with both the Fe and O atoms directly bonded to the Ru substrate. The most stable adsorption of an Au atom on FeO/Ru(0001) is at the Fe-bridge site in the HCP domain, where Au binds with two flipped Fe atoms and is negatively charged. After exposure to CO, the Au anions at the Fe-bridge site changed their position to the O-top site by overcoming a small barrier of only 0.12 eV, where they formed stable Au⁺-CO species with a significant reduction in the formation energy. The results highlighted the importance of in situ characterization of supported catalysts under reaction conditions, and implications on catalyst stability were also discussed.

Key words: Density functional theory, Carbon monoxide, Gold, Iron oxide film

Runhai Ouyang, Wei-Xue Li. Adsorbed CO induced change of the adsorption site and charge of Au adatoms on FeO(111)/Ru(0001)[J]. Chinese Journal of Catalysis, 2013, 34(10): 1820-1825.

×
share this article

Add to citation manager EndNote|Ris|BibTeX

URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(12)60664-0

https://www.cjcatal.com/EN/Y2013/V34/I10/1820

References

[1] Tasker P W. J Phys C, 1979, 12: 4977
[2] Noguera C. J Phys, 2000, 12: R367
[3] Goniakowski J, Finocchi F, Noguera C. Rep Prog Phys, 2008, 71: 016501
[4] Goniakowski J, Noguera C, Giordano L. Phys Rev Lett, 2007, 98: 205701
[5] Nilius N. Surf Sci Rep, 2009, 64: 595
[6] Netzer F P, Allegretti F, Surnev S. J Vac Sci Technol B, 2010, 28: 1
[7] Freund H-J. Chem Eur J, 2010, 16: 9384
[8] Freund H-J. Surf Sci, 2007, 601: 1438
[9] Galloway H C, Benítez J J, Salmeron M. Surf Sci, 1993, 298: 127
[10] Ritter M, Ranke W, Weiss W. Phys Rev B, 1998, 57: 7240
[11] Ranke W, Ritter M, Weiss W. Phys Rev B, 1999, 60: 1527
[12] Weiss W, Ritter M. Phys Rev B, 1999, 59: 5201
[13] Khan N A, Matranga C. Surf Sci, 2008, 602: 932
[14] Ketteler G, Ranke W. J Phys Chem B, 2003, 107: 4320
[15] Xue M S, Guo Q L. J Chem Phys, 2007, 127: 054705
[16] Kiguchi M, Entani S, Saiki K, Goto T, Koma A. Phys Rev B, 2003, 68: 115402
[17] Entani S, Kiguchi M, Saiki K. Surf Sci, 2004, 566-568, Part 1: 165
[18] Tusche C, Meyerheim H L, Kirschner J. Phys Rev Lett, 2007, 99: 026102
[19] Claeyssens F, Freeman C L, Allan N L, Sun Y, Ashfold M N R, Harding J H. J Mater Chem, 2005, 15: 139
[20] Merte L R, Grabow L C, Peng G, Knudsen J, Zeuthen H, Kudernatsch W, Porsgaard S, Laegsgaard E, Mavrikakis M, Besenbacher F. J Phys Chem C, 2011, 115: 2089
[21] Rienks E D L, Nilius N, Rust H P, Freund H J. Phys Rev B, 2005, 71: 241404
[22] Lemire C, Meyer R, Shaikhutdinov S K, Freund H J. Surf Sci, 2004, 552: 27
[23] Starr D E, Shaikhutdinov S K, Freund H J. Top Catal, 2005, 36: 33
[24] Nilius N, Rienks E D L, Rust H-P, Freund H-J. Phys Rev Lett, 2005, 95: 066101
[25] Berdunov N, Mariotto G, Balakrishnan K, Murphy S, Shvets I V. Surf Sci, 2006, 600: L287
[26] Giordano L, Pacchioni G, Goniakowski J, Nilius N, Rienks E D L, Freund H-J. Phys Rev Lett, 2008, 101: 026102
[27] Lin X, Nilius N. J Phys Chem C, 2008, 112: 15325
[28] Fu Q, Li W-X, Yao Y X, Liu H Y, Su H-Y, Ma D, Gu X-K, Chen L M, Wang Z, Zhang H, Wang B, Bao X H. Science, 2010, 328: 1141
[29] Qin Z H, Liu C D, Chen J, Guo Q M, Yu Y H, Cao G Y. J Chem Phys, 2012, 136: 024701
[30] Ouyang R, Li W-X. Phys Rev B, 2011, 84: 165403
[31] Goniakowski J, Noguera C, Giordano L, Pacchioni G. Phys Rev B, 2009, 80: 125403
[32] Giordano L, Lewandowski M, Groot I M N, Sun Y N, Goniakowski J, Noguera C, Shaikhutdinov S, Pacchioni G, Freund H J. J Phys Chem C, 2010, 114: 21504
[33] Giordano L, Pacchioni G, Goniakowski J, Nilius N, Rienks E D L, Freund H-J. Phys Rev B, 2007, 76: 075416
[34] Zhang W H, Li Z Y, Luo Y, Yang J L. J Phys Chem C, 2009, 113: 8302
[35] Valden M, Lai X, Goodman D W. Science, 1998, 281: 1647
[36] Yoon B, Hakkinen H, Landman U, Worz A S, Antonietti J M, Abbet S, Judai K, Heiz U. Science, 2005, 307: 403
[37] Chen M S, Goodman D W. Chem Soc Rev, 2008, 37: 1860
[38] Chen M S, Goodman D W. Science, 2004, 306: 252
[39] Hvolbaek B, Janssens T V W, Clausen B S, Falsig H, Christensen C H, Norskov J K. Nano Today, 2007, 2: 14
[40] Liu Z-P, Gong X-Q, Kohanoff J, Sanchez C, Hu P. Phys Rev Lett, 2003, 91: 266102
[41] Lai X F, Goodman D W. J Mol Catal A, 2000, 162: 33
[42] Newton M A. Chem Soc Rev, 2008, 37: 2644
[43] Berko A, Solymosi F. J Catal, 1999, 183: 91
[44] McClure S M, Lundwall M J, Goodman D W. Proc Natl Acad Sci USA, 2011, 108: 931
[45] Evans J W, Thiel P A. Science, 2010, 330: 599
[46] Nolte P, Stierle A, Jin-Phillipp N Y, Kasper N, Schulli T U, Dosch H. Science, 2008, 321: 1654
[47] Simonsen S B, Chorkendorff I, Dahl S, Skoglundh M, Sehested J, Helveg S. J Am Chem Soc, 2010, 132: 7968
[48] Yang F, Chen M S, Goodman D W. J Phys Chem C, 2009, 113: 254
[49] Tao F, Dag S, Wang L-W, Liu Z, Butcher D R, Bluhm H, Salmeron M, Somorjai G A. Science, 2010, 327: 850
[50] Thiel P A, Shen M M, Liu D-J, Evans J W. J Phys Chem C, 2009, 113: 5047
[51] Ouyang R H, Liu J-X, Li W-X. J Am Chem Soc, 2013, 135: 1760
[52] Feibelman P J. Phys Rev Lett, 2000, 85: 606
[53] Horch S, Lorensen H T, Helveg S, Laegsgaard E, Stensgaard I, Jacobsen K W, Norskovt J K, Besenbacher F. Nature, 1999, 398: 134
[54] Lu J L, Gao H J, Shaikhutdinov S, Freund H J. Catal Lett, 2007, 114: 8
[55] Dent A J, Evans J, Fiddy S G, Jyoti B, Newton M A, Tromp M. Angew Chem Int Ed, 2007, 46: 5356
[56] Simonsen S B, Chorkendorff I,Dahl S, Skoglundh M, Sehested J, Helveg S. J Catal, 2011, 281: 147
[57] Sterrer M, Yulikov M, Risse T, Freund H J, Carrasco J, Illas F, Di Valentin C, Giordano L, Pacchioni G. Angew Chem Int Edit,2006, 45: 2633
[58] Haruta M. CATTECH, 2002, 6(3): 102
[59] Christensen C H, Norskov J K. Science, 2010, 327: 278
[60] Kresse G, Furthmüller J. Phys Rev B, 1996, 54: 11169
[61] Blöchl P E. Phys Rev B, 1994, 50: 17953
[62] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C. Phys Rev B, 1992, 46: 6671
[63] Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J, Sutton A P. Phys Rev B, 1998, 57: 1505
[64] Rollmann G, Rohrbach A, Entel P, Hafner J. Phys Rev B, 2004, 69: 165107
[65] Bader R F W. Chem Rev, 1991, 91: 893
[66] Henkelman G, Uberuaga B P, Jonsson H. J Chem Phys, 2000, 113: 9901
[67] Coquet R, Howard K L, Willock D J. Chem Soc Rev, 2008, 37: 2046
[68] Goldman A S, Krogh-Jespersen K. J Am Chem Soc, 1996, 118: 12159
[69] Mavridis A, Harrison J F, Allison J. J Am Chem Soc, 1989, 111: 2482
[70] Barnes L A, Rosi M, Bauschlicher C W Jr. J Chem Phys, 1990, 93: 609
[71] Pacchioni G, Giordano L, Baistrocchi M. Phys Rev Lett, 2005, 94: 226104
[72] Ricci D, Bongiorno A, Pacchioni G, Landman U. Phys Rev Lett, 2006, 97: 036106
[73] Sicolo S, Giordano L, Pacchioni G. J Phys Chem C, 2009, 113: 16694
[74] Tao F, Salmeron M. Science, 2011, 331: 171