A density functional theory study of the noble metal adsorption on the CeO<sub>2</sub>(111) surface

YUAN Jin-huan; TENG Bo-tao; ZHAO Yue; ZHAO Yun; LUO Meng-fei

Volume 40 Issue 01

Jan. 2012

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Article Navigation > Journal of Fuel Chemistry and Technology > 2012 > 40(01): 124-128

YUAN Jin-huan, TENG Bo-tao, ZHAO Yue, ZHAO Yun, LUO Meng-fei. A density functional theory study of the noble metal adsorption on the CeO2(111) surface[J]. Journal of Fuel Chemistry and Technology, 2012, 40(01): 124-128.

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YUAN Jin-huan, TENG Bo-tao, ZHAO Yue, ZHAO Yun, LUO Meng-fei. A density functional theory study of the noble metal adsorption on the CeO₂(111) surface[J]. Journal of Fuel Chemistry and Technology, 2012, 40(01): 124-128.

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A density functional theory study of the noble metal adsorption on the CeO₂(111) surface

College of Chemistry and Life Sciences, Zhejiang Normal University, Jinhua 321004, China

Received Date: 2011-02-13
Rev Recd Date: 2011-05-26
Publish Date: 2012-01-31

Abstract

Abstract

Adsorption behaviors of four typical noble metals (Au, Pd, Pt, and Rh) on the CeO₂(111) surface were systematically investigated by using density functional theory method. The results indicated that Au prefers to be adsorbed on the atop site, while Pd and Pt on the O-bridge site. Rh adsorbed on the 3-fold hollow site is the most stable configurations. When the noble metals are adsorbed on the atop site, the adsorption strength is in the order of Pt > Rh > Pd > Au. New electronic peaks are present between the Ce 4f and O 2p peaks when Pd, Pt, and Rh atoms are adsorbed on the CeO₂(111) surface, while no peak is found for the adsorption of Au; the d electronic peak of Au overlaps with the O 2p peaks at-4 to-1 eV. According to the density of states (DOS) analysis, when Au is adsorbed on the atop site, Pd and Pt on the bridge site, and Rh on the 3-fold hollow site, their interactions with surface oxygen atoms on the CeO₂(111) surface are stronger than other configurations, which is in good agreement with the results of Bader charge population.
- noble metals,
- CeO₂,
- adsorption,
- density functional theory,
- density of states

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References(26)

References

TROVARELLI A. Catalytic properties of ceria and CeO₂-containing materials[J]. Catal Rev Sci Eng, 1996, 38(4):439-509.

MONTE R D, KASPAR J. On the role of oxygen storage in three-way catalysis[J]. Top Catal, 2004, 28(1/4):47-57.

ZHOU H-P, WU H-S, SHEN J, YIN A-X, SUN L-D, YAN C-H. Thermally stable Pt/CeO₂ hetero-nanocomposites with high catalytic activity[J]. J Am Chem Soc, 2010, 132(14):4998-4999.

ETSELL T H, FLENGAS S N. The electrical properties of solid oxide electrolytes[J]. Chem Rev, 1970, 70(3):339-376.

KASïPAR J, FORNASIERO P, GRAZIANI M. Use of CeO₂-based oxides in the three-way catalysis[J]. Catal Today, 1999, 50(2):285-298.

YEE A, MORRISON S J, IDRISS H. A study of the reactions of ethanol on CeO₂ and Pd/CeO₂ by steady state reactions, temperature programmed desorption, and in situ FT-IR[J]. J Catal, 1999, 168(2):279-295.

YEE A, MORRISON S J, IDRISS H. A study of ethanol reactions over Pt/CeO₂ by temperature-programmed desorption and in situ FT-IR spectroscopy:Evidence of benzene formation[J]. J Catal, 2000, 191(1):30-45.

YEE A, MORRISON S J, IDRISS H. The reactions of ethanol over M/CeO₂ catalysts:Evidence of carbon-carbon bond dissociation at low temperatures over Rh/CeO₂[J] Catal Today, 2000, 63(2/4):327-335.

FU Q, SALTSBURG H, FLYTZANI-STEPHANOPOULOS M. Active nonmetallic Au and Pt species on ceria-based water-gas shift catalysts[J] Science, 2003, 301(5635):935-938.

TABAKOVAT T, BOCCUZZI F, MANZOLI M, ANDREEVA D. FTIR study of low-temperature water-gas shift reaction on gold/ceria catalyst[J] Appl Catal A, 2003, 252(2):385-397.

滕波涛, 蒋仕宇, 赵雷洪, 罗孟飞. 铈基催化剂的密度泛函理论研究进展[J]. 中国稀土学报, 2010, 28(2):129-140. (TENG Bo-tao, JIANG Shi-yu, ZHAO Lei-hong, LUO Meng-fei. Density functional theory of ceria-based catalyst[J]. Journal of the Chinese Rare Earth Society, 2010, 28(2):129-140.)

(a) YANG Z X, LU Z S, LUO G X, HERMANSSON K. Oxygen vacancy formation energy at the Pd/CeO₂(111) interface[J]. Phy Lett A, 2007, 369 (1/2):132-139; (b) 路战胜, 罗改霞, 杨宗献. Pd与CeO₂(111)面的相互作用的第一性原理研究[J]. 物理学报, 2007, 56(9):5382-5388. (LU Zhan-sheng, LUO Gai-xia, YANG Zong-xian. The interaction between Pd and CeO₂ (111) surface:A first principle study[J]. Acta Phys Sinica, 2007, 56(9):5382-5388.)

YANG Z, LU Z, LUO G. First-principles study of the Pt/CeO₂(111) interface[J]. Phys Rev B, 2007, 76(7):075421.

CHEN Y, HU P, LEE M-H, WANG H-F. Au on (111) and (110) surfaces of CeO₂:A density functional theory study[J]. Surf Sci, 2008, 602(10):1736-1741.

(a) KRESSE G, HAFNER J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium[J]. Phys Rev B, 1994, 49(20):14251-14269; (b) KRESSE G, FURTHMIILLER J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set[J]. Comput Mater Sci, 1996, 6 (1):15-50.

PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Phys Rev Lett, 1996, 77(18):3865-3868.

KRESSE G, JOUBERT D. From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Phys Rev B, 1999, 59(3):1758-1775.

MONKHORST H J, PACK J D. Special points for Brillouin-zone integrations[J]. Phys Rev B, 1976, 13(12):5188-5192.

FABRIS S, de GIRONCOLI S, BARONI S, VICARIO G, BALDUCCI G. Taming multiple valency with density functionals:A case study of defective ceria[J]. Phys Rev B, 2005, 71(4):041102.

NOLAN M, GRIGOLEIT S, SAYLE D C, PARKER S C, WATSON G W. Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria[J]. Surf Sci, 2005, 576(1/3):217-229.

KÜVMMERLE E A, HEGER G. The structures of C-Ce₂O_3+δ, Ce₇O₁₂, and Ce₁₁O₂₀[J]. J Solid State Chem, 1999, 147(2):485-500.

蒋仕宇, 滕波涛, 鲁继青, 刘雪松, 杨培芳, 杨飞勇, 罗孟飞. 甲醛在CeO₂(111)表面吸附的密度泛函理论研究[J]. 物理化学学报,2008, 24(11):2025-2031. (JIANG Shi-yu, TENG Bo-tao, LU Ji-qing, LIU Xue-song, YANG Pei-fang, YANG Fei-yong, LUO Meng-fei. A density functional theory study of formaldehyde adsorption on CeO₂(111) surface[J]. Acta Phys Chim Sinica, 2008, 24(11):2025-2031.)

TENG B-T, JIANG S-Y, YANG Z-X, LUO M-F, LAN Y-Z. A density functional theory study of formaldehyde adsorption[J]. Surf Sci, 2010, 604(1):68-78.

HERNÀNDEZ N C, GRAU-CRESPO R, de LEEUW N H, SANZ J F. Electronic charge transfer between ceria surfaces and gold adatoms:A GGA+U investigation[J]. Phys Chem Chem Phys, 2009, 11(26):5246-5252.

JUNG C, ISHIMOTO R, TSUBOI H, KOYAMA M, ENDOU A, KUBO M, del CARPIO C A, MIYAMOTO A. Interfacial properties of ZrO₂ supported precious metal catalysts:A density functional study[J]. Appl Catal A, 2006, 305(1):102-109.

BRANDA M M,HERNÀNDEZ N C, SANZ J F, ILLAS F. Density functional theory study of the interaction of Cu, Ag, and Au atoms with the regular CeO₂ (111) surface[J]. J Phys Chem C, 2010, 114(4):1934-1941.

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