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The adsorption and the diffusion of oxygen on the Pt (111) surface and subsurface are basic issues to understand oxidation and corrosion, which are investigated based on the density functional theory and the periodic slab model. The absorption structure is analyzed through scanning tunneling microscopy (STM) image. The diffusion processes of oxygen atoms on Pt (111) surface and subsurface are discussed in detail using the CI-NEB method. The results show that the diffusion of oxygen atoms over Pt (111) surface is easier than the diffusion into the subsurface, which is mainly because the diffusion of the subsurface needs to go through a layer of Pt atoms and must overcome a certain energy barrier. Transition metal Pt is indicated to have a strong antioxidant activity.
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Keywords:
- diffusion /
- absorption /
- density functional theory
[1] Stamenkovic V R, Fowler B, Mun B S, Wang G, Ross P N, Lucas C A, Markovic N M 2007 Science 315 493
[2] [3] Stamenkovic V R, Mun B S, Arenz M, Mayrhofer K J J, Lucas C A, Wang G, Ross P N, Markovic N M 2007 Nat. Mater. 6 241
[4] Mun B S, Watanabe M, Rossi M, Stamenkovic V, Markovic N M, Ross P N 2005 J. Chem. Phys. 123 204717
[5] [6] [7] Markovic N M, Schmidt T J, Stamenkovic V, Ross P N 2001 Fuel Cells 1 105
[8] Zhang J, Vukmirovic M B, Xu Y, Mavrikakis M, Adzic R R 2005 Angew. Chem. Int. Ed. 44 2132
[9] [10] Ford D C, Xu Y, Mavrikakis M 2005 Surf. Sci. 587 159
[11] [12] Yang Z X, Yu X, Ma D W 2009 Acta Phys. Chim. Sin. 25 2329 (in Chinese) [杨宗献, 于小虎, 马东伟 2009 物理化学学报 25 2329]
[13] [14] [15] Yao R, Wang F H, Zhou Y S 2009 Acta Phys. Sin. 58 S176 (in Chinese) [姚蕊, 王福献, 周云松 2009 58 S176]
[16] David T, Franc oise N 2010 Phys. Rev. B 81 174108
[17] [18] Yao H Y, Gu X, Ji M, Zhang D E, Gong X G 2006 Acta Phys. Sin. 55 6042 (in Chinese) [姚红英, 顾晓, 季敏, 张笛儿, 龚新高 2006 55 6042]
[19] [20] Huang G Y, Wang C Y, Wang J T 2010 Chin. Phys. B 19 13101
[21] [22] Heinola K, Ahlgren T, Nordlund K, Keinonen J 2010 Phys. Rev. B 82 094102
[23] [24] [25] Perdew J P, Chevary J A, Voso S H 1992 Phys. Rev. B 46 6671
[26] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[27] [28] [29] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[30] [31] Gonze X, Beuken J M, Caracas R 2002 Computational Materials Science 25 478
[32] Lynch M, Hu P 2000 Surf. Sci. 458 1
[33] [34] Li W X, Stampfl C, Scheffler M 2002 Phys. Rev. B 65 0745407
[35] [36] [37] Krekelberg W P,Greeley J, Mavrikakis M 2004 J. Phys. Chem. B 108 987
[38] Tersoff J, Hamann D R 1983 Phys. Rev. Lett. 50 1998
[39] [40] Sheppard D, Xiao P, Chemelewski W, Johnson D D, Henkelman G 2012 J. Chem. Phys. 136 074103
[41] [42] [43] Sheppard D, Henkelman G 2011 J. Comp. Chem. 32 1769
-
[1] Stamenkovic V R, Fowler B, Mun B S, Wang G, Ross P N, Lucas C A, Markovic N M 2007 Science 315 493
[2] [3] Stamenkovic V R, Mun B S, Arenz M, Mayrhofer K J J, Lucas C A, Wang G, Ross P N, Markovic N M 2007 Nat. Mater. 6 241
[4] Mun B S, Watanabe M, Rossi M, Stamenkovic V, Markovic N M, Ross P N 2005 J. Chem. Phys. 123 204717
[5] [6] [7] Markovic N M, Schmidt T J, Stamenkovic V, Ross P N 2001 Fuel Cells 1 105
[8] Zhang J, Vukmirovic M B, Xu Y, Mavrikakis M, Adzic R R 2005 Angew. Chem. Int. Ed. 44 2132
[9] [10] Ford D C, Xu Y, Mavrikakis M 2005 Surf. Sci. 587 159
[11] [12] Yang Z X, Yu X, Ma D W 2009 Acta Phys. Chim. Sin. 25 2329 (in Chinese) [杨宗献, 于小虎, 马东伟 2009 物理化学学报 25 2329]
[13] [14] [15] Yao R, Wang F H, Zhou Y S 2009 Acta Phys. Sin. 58 S176 (in Chinese) [姚蕊, 王福献, 周云松 2009 58 S176]
[16] David T, Franc oise N 2010 Phys. Rev. B 81 174108
[17] [18] Yao H Y, Gu X, Ji M, Zhang D E, Gong X G 2006 Acta Phys. Sin. 55 6042 (in Chinese) [姚红英, 顾晓, 季敏, 张笛儿, 龚新高 2006 55 6042]
[19] [20] Huang G Y, Wang C Y, Wang J T 2010 Chin. Phys. B 19 13101
[21] [22] Heinola K, Ahlgren T, Nordlund K, Keinonen J 2010 Phys. Rev. B 82 094102
[23] [24] [25] Perdew J P, Chevary J A, Voso S H 1992 Phys. Rev. B 46 6671
[26] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[27] [28] [29] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[30] [31] Gonze X, Beuken J M, Caracas R 2002 Computational Materials Science 25 478
[32] Lynch M, Hu P 2000 Surf. Sci. 458 1
[33] [34] Li W X, Stampfl C, Scheffler M 2002 Phys. Rev. B 65 0745407
[35] [36] [37] Krekelberg W P,Greeley J, Mavrikakis M 2004 J. Phys. Chem. B 108 987
[38] Tersoff J, Hamann D R 1983 Phys. Rev. Lett. 50 1998
[39] [40] Sheppard D, Xiao P, Chemelewski W, Johnson D D, Henkelman G 2012 J. Chem. Phys. 136 074103
[41] [42] [43] Sheppard D, Henkelman G 2011 J. Comp. Chem. 32 1769
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