Dissociations of O2 molecules on ultrathin Pb(111) films: first-principles plane wave calculations

doi:10.1088/1674-1056/21/1/016801

Abstract Using first-principles calculations, we systematically study the dissociations of O₂ molecules on different ultrathin Pb(111) films. According to our previous work revealing the molecular adsorption precursor states for O₂, we further explore why there are two nearly degenerate adsorption states on Pb(111) ultrathin films, but no precursor adsorption states existing at all on Mg(0001) and Al(111) surfaces. The reason is concluded to be the different surface electronic structures. For the O₂ dissociation, we consider both the reaction channels from gas-like and molecularly adsorbed O₂ molecules. We find that the energy barrier for O₂ dissociation from the molecular adsorption precursor states is always smaller than that from O₂ gas. The most energetically favorable dissociation process is found to be the same on different Pb(111) films, and the energy barriers are found to be influenced by the quantum size effects of Pb(111) films.

Keywords: first-principles calculation dissociation Pb(111) quantum size effects

Received: 02 June 2011
Revised: 11 August 2011
Accepted manuscript online:

PACS:	68.43.Bc	(Ab initio calculations of adsorbate structure and reactions)
	68.43.Fg	(Adsorbate structure (binding sites, geometry))
	73.20.Hb	(Impurity and defect levels; energy states of adsorbed species)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 90921003, 10904004 and 60776063) and the Fundamental Research Funds for the Central Universities, China (Grant No. JD1109).

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Hu Zi-Yu(胡自玉), Yang Yu(杨宇), Sun Bo(孙博), Zhang Ping(张平), Wang Wen-Chuan(汪文川), and Shao Xiao-Hong(邵晓红) Dissociations of O₂ molecules on ultrathin Pb(111) films: first-principles plane wave calculations 2012 Chin. Phys. B 21 016801

[1]	Eichler A and Hafner J 1997 Phys. Rev. Lett. 79 4481
[2]	Honkala K and Laasonen K 2000 Phys. Rev. Lett. 84 705
[3]	Kung H H 1989 Transition Metal Oxides, Surface Chemistry and Catalysis (Amsterdam: Elsevier) pp. 259-273
[4]	Henrich V E and Cox P A 1994 The Surface Science of Metal Oxides (Cambridge: Cambridge University Press) p. 247
[5]	Blo'nski P, Kiejna A and Hafner J 2008 Phys. Rev. B 77 155424
[6]	Yotsuhashi S, Yamada Y, Kishi T, Divno W A, Nakanishi H and Kasai H 2008 Phys. Rev. B 77 115413
[7]	Nakatsuji H and Nakai H 1993 J. Chem. Phys. 98 2423
[8]	Alatalo M, Jaatinen S, Salo P and Laasonen K 2004 Phys. Rev. B 70 245417
[9]	Eichler A, Mittendorfer F and Hafner J 2000 Phys. Rev. B 62 4744
[10]	Brune H, Wintterlin J, Trost J, Ertl G, Wiechers J and Behm R J 1993 J. Chem. Phys. 99 2128
[11]	Osterlund L, Zorić I and Kasemo B 1997 Phys. Rev. B 55 15452
[12]	Sasaki T and Ohno T 1999 Phys. Rev. B 60 7824
[13]	Yourdshahyan Y, Razaznejad B and Lundqvist B I 2001 Solid State Commun. 117 531
[14]	Yourdshahyan Y, Razaznejad B and Lundqvist B I 2002 Phys. Rev. B 65 075416
[15]	Kasemo B 1974 Phys. Rev. Lett 65 1114
[16]	Kasemo B, Toernqvist R, Norskov J K and Lundqvist B I 1979 Surf. Sci. 89 554
[17]	Katz G, Zeiri Y and Kosloff R 2004 J. Chem. Phys. 120 3931
[18]	Wodtke A M, Tully J C and Auerbach D J 2004 Int. Rev. Phys. Chem. 23 513
[19]	Hellman A, Razaznejad B, Yourdshahyan Y, Ternow H, Zorić I and Lundqvist B I 2003 Surf. Sci. 126 532
[20]	Hellman A, Razaznejad B and Lundqvist B I 2005 Phys. Rev. B 71 205424
[21]	Behler J, Delley B, Lorenz S, Reuter K and Scheffler M 2005 Phys. Rev. Lett. 94 036104
[22]	Behler J, Delley B, Reuter K and Scheffler M 2007 Phys. Rev. B 75 115409
[23]	Zhang P, Sun B and Yang Y 2009 Phys. Rev. B 79 165416
[24]	Lindgren S A and Wallden L 2000 Handbook of Surface Science (Vol. 2) Electronic Structure (New York: Elsevier) p. 899
[25]	Milun M, Pervan P and Woodruff D P 2002 Rep. Prog. Phys. 65 99
[26]	Thürmer K, Reutt-Robey J E, Williams E D, Uwaha M, Emundts A and Bonzel H P 2001 Phys. Rev. Lett. 87 186102
[27]	Thürmer K, Williams E and Reutt-Robey J 2002 Science 297 2033
[28]	Zhang Y F, Jia J F, Han T Z, Tang Z, Shen Q T, Guo Y, Qiu Z Q and Xue Q K 2005 Phys. Rev. Lett. 95 096802
[29]	Upton M H, Wei C M, Chou M Y, Miller T and Chiang T C 2004 Phys. Rev. Lett. 93 026802
[30]	Czoschke P, Hong H, Basile L and Chiang T C 2005 Phys. Rev. B 72 075402
[31]	Wei C M and Chou M Y 2002 Phys. Rev. B 66 233408
[32]	Ma X C, Jiang P, Qi Y, Jia J F, Yang Y, Duan W H, Li W X, Bao X H, Zhang S B and Xue Q K 2007 Proc. Natl. Acad. Sci. USA 104 9204
[33]	Jiang P, Wang L L, Ning Y X, Qi Y, Ma X C, Jia J F and Xue Q K 2009 Chin. Phys. Lett. 26 016803
[34]	Aballe L, Barinov A, Locatelli A, Heun S and Kiskinova M 2004 Phys. Rev. Lett. 93 196103
[35]	Yang Y, Zhou G, Wu J, Duan W H, Xue Q K, Gu B L, Jiang P, Ma X C and Zhang S B 2008 J. Chem. Phys. 128 164705
[36]	Sun B, Zhang P, Wang Z G, Duan S Q, Zhao X G and Xue Q K 2008 Phys. Rev. B 78 035421
[37]	Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[38]	Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[39]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[40]	Weinert M and Davenport J W 1992 Phys. Rev. B 45 13709
[41]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[42]	Wyckoff R W G 1965 Crystal Structures (New York: Wiley-Interscience) p. 86
[43]	Huber K P and Herzberg G 1979 Constants of Diatomic Molecules (New York: Van Nostrand) p. 494
[44]	Perdew J P, Burke K and Ernhzerhof M 1996 Phys. Rev. Lett. 77 3865
[45]	Ganduglia-Pirovano M V, Reuter K and Scheffler M 2002 Phys. Rev. B 65 245426
[46]	Ciacchi L C and Payne M C 2004 Phys. Rev. Lett. 92 176104
[47]	Yang Y, Li J, Liu Z R, Zhou G, Wu J, Duan W H, Jiang P, Jia J F, Xue Q K, Gu B L, Gu B L and Zhang S B 2009 Phys. Rev. B 80 073406
[48]	Yang Y 2010 Chin. Phys. B 19 108201
[49]	Hu F, Ming X, Fan H G, Chen G, Wang C Z, Wei Y J and Huang Z F 2009 Acta Phys. Sin. 58 1173 (in Chinese)
[50]	Song C L, Wang Y L, Ning Y X, Jia J F, Chen X, Sun B, Zhang P, Xue Q K and Ma X C 2010 J. Am. Chem. Soc. 132 5

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Dissociations of O2 molecules on ultrathin Pb(111) films: first-principles plane wave calculations

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Dissociations of O₂ molecules on ultrathin Pb(111) films: first-principles plane wave calculations