Please wait a minute...
Acta Physico-Chimica Sinica  2011, Vol. 27 Issue (04): 851-857    DOI: 10.3866/PKU.WHXB20110405
Adhesion of Small Cux (x=1-4) Clusters on a CeO2(111) Surface
YANG Zong-Xian1,2, XIE Luo-Gang1
1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, Henan Province, P. R. China;
2. Henan Key Laboratory of Photovoltaic Materials, Xinxiang 453007, Henan Province, P. R. China
Download:   PDF(661KB) Export: BibTeX | EndNote (RIS)      


We investigated the adhesion behavior of Cu clusters (Cux, x=1-4) on a CeO2(111) surface using first-principles density functional theory (DFT). We found that small Cux clusters (x=2, 3) tended to adhere as two dimensional (2D) planar structures on the CeO2(111) surface. For the Cu4 cluster, a three dimensional (3D) tetrahedral structure is preferred and the 3D Cu4 particle is positively charged because of charge transfer from Cu 3d to Ce 4f. The transition from a 2D planar structure to 3D particles occurs with a transition barrier of 1.05 eV and the favorable route consists of one Cu atom hopping directly from the interface site to the hollow site above the Cu triangle. Because the Cu-O interactions are comparable with the Cu-Cu intra-cluster interactions, their competition determines the morphologies of the eventual Cu clusters on CeO2. The 3D positively charged Cu4 particle obtained on CeO2 is expected to result in distinct catalytic performance compared to the unsupported Cu4 cluster for water dissociation, and thus the water gas shift reactions.

Key wordsDensity functional theory      Cu cluster      Adhesion      Cux/CeO2(111)     
Received: 20 December 2010      Published: 25 February 2011
MSC2000:  O641  

The project was supported by the National Natural Science Foundation of China (10674042) and Innovation Scientists and Technicians Troop Construction Projects of Henan Province, China (104200510014).

Corresponding Authors: YANG Zong-Xian     E-mail:
Cite this article:

YANG Zong-Xian, XIE Luo-Gang. Adhesion of Small Cux (x=1-4) Clusters on a CeO2(111) Surface. Acta Physico-Chimica Sinica, 2011, 27(04): 851-857.

URL:     OR

(1) Rodríguez, J.; Evans, J.; Graciani, J.; Park, J.; Liu, P.; Hrbek, J.; Sanz, J. J. Phys. Chem. C 2009, 113, 7364.
(2) Rodríguez, J.; Liu, P.; Wang, X.; Wen, W.; Hanson, J.; Hrbek, J.; Pérez, M.; Evans, J. Catal. Today 2009, 143, 45.
(3) Tang, Q.; Liu, Z. J. Phys. Chem. C 2010, 114, 8423.
(4) Feldheim, D. Science 2007, 316, 699.
(5) Wang, X.; Rodriguez, J.; Hanson, J.; Gamarra, D.; Martínez- Arias, A.; Fernández-García, M. J. Phys. Chem. B 2006, 110, 428.
(6) Rodríguez, J.; Liu, P.; Hrbek, J.; Evans, J.; Pérez, M. Angew. Chem. Int. Edit. 2007, 46, 1329.
(7) Park, J.; Graciani, J.; Evans, J.; Stacchiola, D.; Ma, S.; Liu, P.; Nambu, A.; Sanz, J.; Hrbek, J.; Rodriguez, J. Proc. Natl. Acad. Sci. U. S. A. 2009, 106, 4975.
(8) Saito, M.; Murata, K. Catal. Surv. Asia. 2004, 8, 285.
(9) Kresse, G.; Furthmuller, J. Comp. Mater. Sci. 1996, 6, 15.
(10) Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558.
(11) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
(12) Bl?chl, P. E.; Jepsen, O.; Andersen, O. K. Phys. Rev. B 1994, 49, 16223.
(13) Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Phys. Rev. B 1998, 57, 1505.
(14) Anisimov, V. I.; Zaanen, J.; Andersen, O. K. Phys. Rev. B 1991, 44, 943.
(15) Yang, Z.; Lu, Z.; Luo, G. Phys. Rev. B 2007, 76, 75421.
(16) Yang, Z.; Fu, Z.; Wei, Y.; Lu, Z. J. Phys. Chem. C 2008, 112, 15341.
(17) Nolan, M.; Grigoleit, S.; Sayle, D. C.; Parker, S. C.; Watson, G. W. Surf. Sci. 2005, 576, 217.
(18) Henkelman, G.; Uberuaga, B.; Jónsson, H. J. Chem. Phys. 2000, 113, 9901.
(19) Henkelman, G.; Arnaldsson, A.; Jónsson, H. Comp. Mater. Sci. 2006, 36, 354.
(20) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
(21) Li, B.; Ezekoye, O.; Zhang, Q.; Chen, L.; Cui, P.; Graham, G.; Pan, X. Phys. Rev. B 2010, 82, 125422.
(22) Jug, K.; Zimmermann, B.; Calaminici, P.; Kster, A. J. Chem. Phys. 2002, 116, 4497.
(23) Spasov, V.; Lee, T.; Ervin, K. J. Chem. Phys. 2000, 112, 1713.
(24) Alfonso, D.; Jaffe, J.; Hess, A.; Gutowski, M. Phys. Rev. B 2003, 68, 155411.
(25) Musolino, V.; Selloni, A.; Car, R. Phys. Rev. Lett. 1999, 83, 3242.
(26) Musolino, V.; Dal Corso, A.; Selloni, A. Phys. Rev. Lett. 1999, 83, 2761.
(27) Yang, Z.; He, B.; Lu, Z.; Hermansson, K. J. Phys. Chem. C 2010, 114, 4486.
(28) Jung, K.; Bell, A. Catal. Lett. 2002, 80, 63.
(29) Chen, L.; Johnson, J. K. Phys. Rev. Lett. 2005, 94, 125701.

[1] YIN Yue-Qi, JIANG Meng-Xu, LIU Chun-Guang. DFT Study of POM-Supported Single Atom Catalyst (M1/POM, M=Ni, Pd, Pt, Cu, Ag, Au, POM=[PW12O40]3-) for Activation of Nitrogen Molecules[J]. Acta Physico-Chimica Sinica, 2018, 34(3): 270-277.
[2] YIN Fan-Hua, TAN Kai. Density Functional Theory Study on the Formation Mechanism of Isolated-Pentagon-Rule C100(417)Cl28[J]. Acta Physico-Chimica Sinica, 2018, 34(3): 256-262.
[3] MORRISON Robert C. Fukui Functions for the Temporary Anion Resonance States of Be-,Mg-,and Ca-[J]. Acta Physico-Chimica Sinica, 2018, 34(3): 263-269.
[4] ZHONG Aiguo, LI Rongrong, HONG Qin, ZHANG Jie, CHEN Dan. Understanding the Isomerization of Monosubstituted Alkanes from Energetic and Information-Theoretic Perspectives[J]. Acta Physico-Chimica Sinica, 2018, 34(3): 303-313.
[5] CHEN Chi, ZHANG Xue, ZHOU Zhi-You, ZHANG Xin-Sheng, SUN Shi-Gang. Experimental Boosting of the Oxygen Reduction Activity of an Fe/N/C Catalyst by Sulfur Doping and Density Functional Theory Calculations[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1875-1883.
[6] LIU Yu-Yu, LI Jie-Wei, BO Yi-Fan, YANG Lei, ZHANG Xiao-Fei, XIE Ling-Hai, YI Ming-Dong, HUANG Wei. Theoretical Studies on the Structures and Opto-Electronic Properties of Fluorene-Based Strained Semiconductors[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1803-1810.
[7] ZHANG Wei, SU Yu, LIU Fang-Hui, YANG Hui, WANG Jin-Ben. Study of Interactions between 3,4-Dihydroxyphenylalanine and Surfaces with Nano-, Micro- and Hierarchical Structures Using Colloidal Probe Technology[J]. Acta Physico-Chimica Sinica, 2017, 33(8): 1644-1654.
[8] HAN Bo, CHENG Han-Song. Nickel Family Metal Clusters for Catalytic Hydrogenation Processes[J]. Acta Physico-Chimica Sinica, 2017, 33(7): 1310-1323.
[9] GUO Zi-Han, HU Zhu-Bin, SUN Zhen-Rong, SUN Hai-Tao. Density Functional Theory Studies on Ionization Energies, Electron Affinities, and Polarization Energies of Organic Semiconductors[J]. Acta Physico-Chimica Sinica, 2017, 33(6): 1171-1180.
[10] HAN Lei, PENG Li, CAI Ling-Yun, ZHENG Xu-Ming, ZHANG Fu-Shan. CH2 Scissor and Twist Vibrations of Liquid Polyethylene Glycol ——Raman Spectra and Density Functional Theory Calculations[J]. Acta Physico-Chimica Sinica, 2017, 33(5): 1043-1050.
[11] CHEN Ai-Xi, WANG Hong, DUAN Sai, ZHANG Hai-Ming, XU Xin, CHI Li-Feng. Potential-Induced Phase Transition of N-Isobutyryl-L-cysteine Monolayers on Au(111) Surfaces[J]. Acta Physico-Chimica Sinica, 2017, 33(5): 1010-1016.
[12] LI Ling-Ling, CHEN Ren, DAI Jian, SUN Ye, ZHANG Zuo-Liang, LI Xiao-Liang, NIE Xiao-Wa, SONG Chun-Shan, GUO Xin-Wen. Reaction Mechanism of Benzene Methylation with Methanol over H-ZSM-5 Catalyst[J]. Acta Physico-Chimica Sinica, 2017, 33(4): 769-779.
[13] WU Yuan-Fei, LI Ming-Xue, ZHOU Jian-Zhang, WU De-Yin, TIAN Zhong-Qun. Density Functional Theoretical Study on SERS Chemical Enhancement Mechanism of 4-Mercaptopyridine Adsorbed on Silver[J]. Acta Physico-Chimica Sinica, 2017, 33(3): 530-538.
[14] WANG Wei, TAN Kai. Structure and Electronic Properties of Single Walled Nanotubes from AlAs(111) Sheets: A DFT Study[J]. Acta Physico-Chimica Sinica, 2017, 33(3): 548-553.
[15] LI Gui-Xia, JIANG Yong-Chao, LI Peng, PAN Wei, LI Yong-Ping, LIU Yun-Jie. Helium Separation Performance of the Rhombic-Graphyne Monolayer Membrane: Density Functional Theory Calculations[J]. Acta Physico-Chimica Sinica, 2017, 33(11): 2219-2226.