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The surface structure of platinum nanoparticle in a fuel cell is the key factor to determine the catalytic efficiency. In this paper, we apply our recently established condensation potential model [2009 Acta. Phys. Sin. 58 3293; 2009 J. Chem. Phys. 130 164711] to predict the surface structure of platinum nanoparticle, and the reliability of the model is verified by molecular dynamics simulations. By first-principles calculations based on this model, we show that for various shapes of platinum particles the surfaces are mainly composed of fcc (111) facets (about 80%), and the ratio of (100) faces is about 10%. The results are consistent with existing experimental observations. Owing to the simplicity of the calculations, this condensation potential model is widely used to predict the surface structure of common nanoparticles.
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Keywords:
- fuel cells /
- platinum particles /
- crystal growth /
- molecular dynamics
[1] Steele B C H, Heinzel A 2001 Nature 414 354
[2] [3] Markovic N M, Ross P N 2002 Surf. Sci. Rep. 45 117
[4] Shao-Horn Y, Sheng W C, Chen S, Ferreira P J, Holby E F, Morgan D 2007 Top.Catal. 46 285
[5] [6] [7] VielstichW, Lamm A, Gasteiger H A 2003 Handbook of Fuel Cells, Fundamentals Technology and Applications (West Sussex:Wiley)
[8] [9] N rskov J K, Scheffler M, Toulhoat H 2009 Nature Chem. 1 37
[10] Slanina Z, Lee S L, Yu C H 1996 Rev. Comput. Chem. 8 1
[11] [12] [13] Gao J, Lin Z Z, Ning X J 2007 J. Chem. Phys. 126 174309
[14] Venables J A 2000 Introduction to Surface and Thin Film Processes (New York: Cambridge University Press)
[15] [16] Kalff M, Comsa G, Michely T 1998 Phys. Rev. Lett. 81 1255
[17] [18] [19] Zangwill A 1988 Physics at Surfaces (New York: Cambridge University Press)
[20] [21] Yin C, Xie Y Q, Gong X F, Zhuang J, Ning X J 2009 Acta. Phys. Sin. 58 5291 (in Chinese) [殷聪, 谢逸群, 巩秀芳, 庄军, 宁西京 2009 58 5291]
[22] [23] Yin C, Ning X J, Zhuang J, Xie Y Q, Gong X F, Ye X X, Ming C, Jin Y F 2009 Appl. Phys. Lett. 94 183107
[24] [25] Cleveland C L, Landman U 1991 J. Chem. Phys. 94 7376
[26] [27] Elder K R, Provatas N, Berry J, Stefanovic P, Grant M 2007 Phys. Rev. B 75 064107
[28] Zhang P, Xie Y Q, Ning X J 2008 Nanotechnology 19 255704
[29] [30] [31] Wu J, Wang E G, Varga K, Liu B G, Pantelides S T, Zhang Z Y 2002 Phys. Rev. Lett. 89 146103
[32] Yie X X, Ming C, Hu Y C, Ning X J 2009 Acta. Phys. Sin. 58 3293 (in Chinese) [叶祥熙, 明辰, 胡蕴成, 宁西京 2009 58 3293]
[33] [34] Yie X X, Ming C, Hu Y C, Ning X J 2009 J. Chem. Phys. 130 164711
[35] [36] [37] Ning X J, Qin Q Z 1999 J. Chem. Phys. 110 4920
[38] Wang Y, Zhuang J, Ning X J 2008 Phys. Rev. E 78 026708
[39] [40] Cleri F, Rosato V 1993 Phys. Rev. B 48 22
[41] [42] [43] Zhang Q, Buch V 1990 J. Chem. Phys. 92 5004
[44] [45] Kinoshita K 1990 J. Electrochem Soc. 137 845
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[1] Steele B C H, Heinzel A 2001 Nature 414 354
[2] [3] Markovic N M, Ross P N 2002 Surf. Sci. Rep. 45 117
[4] Shao-Horn Y, Sheng W C, Chen S, Ferreira P J, Holby E F, Morgan D 2007 Top.Catal. 46 285
[5] [6] [7] VielstichW, Lamm A, Gasteiger H A 2003 Handbook of Fuel Cells, Fundamentals Technology and Applications (West Sussex:Wiley)
[8] [9] N rskov J K, Scheffler M, Toulhoat H 2009 Nature Chem. 1 37
[10] Slanina Z, Lee S L, Yu C H 1996 Rev. Comput. Chem. 8 1
[11] [12] [13] Gao J, Lin Z Z, Ning X J 2007 J. Chem. Phys. 126 174309
[14] Venables J A 2000 Introduction to Surface and Thin Film Processes (New York: Cambridge University Press)
[15] [16] Kalff M, Comsa G, Michely T 1998 Phys. Rev. Lett. 81 1255
[17] [18] [19] Zangwill A 1988 Physics at Surfaces (New York: Cambridge University Press)
[20] [21] Yin C, Xie Y Q, Gong X F, Zhuang J, Ning X J 2009 Acta. Phys. Sin. 58 5291 (in Chinese) [殷聪, 谢逸群, 巩秀芳, 庄军, 宁西京 2009 58 5291]
[22] [23] Yin C, Ning X J, Zhuang J, Xie Y Q, Gong X F, Ye X X, Ming C, Jin Y F 2009 Appl. Phys. Lett. 94 183107
[24] [25] Cleveland C L, Landman U 1991 J. Chem. Phys. 94 7376
[26] [27] Elder K R, Provatas N, Berry J, Stefanovic P, Grant M 2007 Phys. Rev. B 75 064107
[28] Zhang P, Xie Y Q, Ning X J 2008 Nanotechnology 19 255704
[29] [30] [31] Wu J, Wang E G, Varga K, Liu B G, Pantelides S T, Zhang Z Y 2002 Phys. Rev. Lett. 89 146103
[32] Yie X X, Ming C, Hu Y C, Ning X J 2009 Acta. Phys. Sin. 58 3293 (in Chinese) [叶祥熙, 明辰, 胡蕴成, 宁西京 2009 58 3293]
[33] [34] Yie X X, Ming C, Hu Y C, Ning X J 2009 J. Chem. Phys. 130 164711
[35] [36] [37] Ning X J, Qin Q Z 1999 J. Chem. Phys. 110 4920
[38] Wang Y, Zhuang J, Ning X J 2008 Phys. Rev. E 78 026708
[39] [40] Cleri F, Rosato V 1993 Phys. Rev. B 48 22
[41] [42] [43] Zhang Q, Buch V 1990 J. Chem. Phys. 92 5004
[44] [45] Kinoshita K 1990 J. Electrochem Soc. 137 845
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