正二十面体Au13和Pt13团簇上肉桂醛的吸附

doi:10.3866/PKU.WHXB201503181

Abstract

Abstract:

The adsorption behavior of cinnamaldehyde on icosahedral Au₁₃ and Pt₁₃ clusters was investigated by density functional theory with the Perdew-Burke-Ernzerh of generalized gradient approximation (GGA-PBE). When analyzing the adsorption energies and geometrical parameters of different adsorption models, the adsorption energy of cis-cinnamaldehyde was higher than that of trans-cinnamaldehyde for the same cluster. On the Au₁₃ cluster, the most stable adsorption was the C＝O and C＝C double bond coadsorption model. While on the Pt₁₃ cluster, the most stable adsorption was the C＝O double bond adsorption model. Comparison between the Au₁₃ and Pt₁₃ clusters showed that the adsorption capacity of cinnamaldehyde on the Pt₁₃ cluster was higher than on the Au₁₃ cluster. Analyzing the electronic structures of the most stable adsorption configurations of cinnamaldehyde on the Au₁₃ and Pt₁₃ clusters showed that electrons transferred from 2s and 2p orbitals of cinnamaldehyde to the metal clusters. Electrons of metal clusters were also back-donated to the anti-bonding orbitals of the cinnamaldehyde molecule. This collaborative process eventually led to the stable adsorption of cinnamaldehyde on the Au₁₃ and Pt₁₃ clusters. In addition, adsorption of cinnamaldehyde on cluster models was more energetically favorable than on flat models.

Key words: Cinnamaldehyde, Density functional theory, Adsorption, Au₁₃ cluster, Pt₁₃ cluster

XIAO Xue-Chun, SHI Wei, NI Zhe-Ming, ZHANG Lian-Yang, XU Jin-Fang. Adsorption of Cinnamaldehyde on Icosahedral Au₁₃ and Pt₁₃ Clusters[J].Acta Phys. -Chim. Sin., 2015, 31(5): 885-892.

References

(1) Li, X. H.; Zheng, W. L.; Pan, H. Y.; Yu, Y.; Chen, L.; Wu, P. J. Catal. 2013, 300, 9. doi: 10.1016/j.jcat.2012.12.007
(2) Trasarti, A. F.; Bertero, N. M.; Apesteguia, C. R.; Marchi, A. J. Appl. Catal. A-Gen. 2014, 475, 282. doi: 10.1016/j.apcata.2014.01.038
(3) Kahsar, K. R.; Schwartz, D. K.; Medlin, J.W. J. Am. Chem. Soc. 2014, 136, 520. doi: 10.1021/ja411973p
(4) Shang, Y.; Chen, Y.; Shi, Z. B.; Zhang, D. F.; Guo, L. Acta Phys. -Chim. Sin. 2013, 29, 1819. [商旸, 陈阳, 施湛斌, 张东凤, 郭林. 物理化学学报, 2013, 29, 1819.] doi: 10.3866/PKU.WHXB201305281
(5) Zhao, J.; Ni, J.; Xu, J. H.; Xu, J. T.; Cen, J.; Li, X. N. Catal. Commun. 2014, 54, 72. doi: 10.1016/j.catcom.2014.05.012
(6) Manyar, H. G.; Yang, B.; Daly, H.; Moor, H.; McMonagle, S.; Tao, Y.; Yadav, G. D.; Goguet, A.; Hu, P.; Hardacre, C. ChemCatChem 2013, 5, 506. doi: 10.1002/cctc.201200447
(7) Zhang, L. Y.; Shi, W.; Xia, S. J.; Ni, Z. M. Acta Phys. -Chim. Sin. 2014, 30, 1847. [张连阳, 施炜, 夏盛杰, 倪哲明. 物理化学学报, 2014, 30, 1847.] doi: 10.3866/PKU.WHXB201407141
(8) Xu, K.; Feng, J.; Chu, Q.; Zhang, L. L.; Li, W. Y. Acta Phys. -Chim. Sin. 2014, 30, 2063. [徐坤, 冯杰, 褚绮, 张丽丽, 李文英. 物理化学学报, 2014, 30, 2063.] doi: 10.3866/PKU.WHXB201409221
(9) Li, Z.; Chen, Z. X.; He, X.; Kang, G. J. J. Chem. Phys. 2010, 132, 184702. doi: 10.1063/1.3407439
(10) Sun, K. Q.; Hong, Y. C.; Zhang, G. R.; Xu, B. Q. ACS Catal.2011, 1, 1336. doi: 10.1021/cs200247r
(11) Bus, E.; Prins, R.; van Bokhoven, J. A. Catal. Commun. 2007, 8, 1397. doi: 10.1016/j.catcom.2006.11.040
(12) Yang, X. F.; Wang, A. Q.; Wang, X. D.; Zhang, T.; Han, K. L.; Li, J. J. Phys. Chem. C 2009, 113, 20918. doi: 10.1021/jp905687g
(13) Zeinalipour-Yazdi, C. D.; Willock, D. J.; Machado, A.; Wilson, K.; Lee, A. F. Phys. Chem. Chem. Phys. 2014, 16, 11236.
(14) Xia, S.W.; Sha, P. Y.; Zhong, B.W. J. Mol. Catal. 2007, 21, 317. [夏树伟, 沙鹏燕, 钟炳伟. 分子催化, 2007, 21, 317.]
(15) Sarip, R. Gold Molecular Clusters to Nanoparticles: a Bottomup Approach to Supported Nanoparticles for Heterogeneous Catalysis. Ph. D. Dissertation, University College London, London, 2013.
(16) Imaoka, T.; Kitazawa, H.; Chun, W. J.; Omura, S.; Albrecht, K.; Yamamoto, K. J. Am. Chem. Soc. 2013, 135, 13089. doi: 10.1021/ja405922m
(17) Larsson, J. A.; Nolan, M.; Greer, J. C. J. Phys. Chem. B 2002, 106, 5931. doi: 10.1021/jp014483k
(18) Hakkinen, H.; Yoon, B.; Landman, U.; Li, X.; Zhai, H. J.; Wang, L. S. J. Phys. Chem. A 2003, 107, 6168. doi: 10.1021/jp035437i
(19) Hakkinen, H.; Landman, U. Phys. Rev. B 2000, 62, R2287.
(20) Hammer, B.; Hansen, L. B.; Norskov, J. K. Phys. Rev. B 1999, 59, 7413. doi: 10.1103/PhysRevB.59.7413
(21) Ge, Q.; Jenkins, S. J.; King, D. A. Chem. Phys. Lett. 2000, 327, 125. doi: 10.1016/S0009-2614(00)00850-2
(22) Haubrich, J.; Loffreda, D.; Delbecq, F.; Sautet, P.; Krupski, A.; Becker, C.; Wandeltt, K. J. Phys. Chem. C 2009, 113, 13947. doi: 10.1021/jp903473m
(23) Piotrowski, M. J.; Piquini, P.; Da Silva, J. L. F. Phys. Rev. B 2010, 81, 155446. doi: 10.1103/PhysRevB.81.155446
(24) Michaelian, K.; Rendon, N.; Garzon, I. L. Phys. Rev. B 1999, 60, 2000. doi: 10.1103/PhysRevB.60.2000
(25) Apra, E.; Fortunelli, A. J. Phys. Chem. A 2003, 107, 2934. doi: 10.1021/jp0275793
(26) Zhao, F. F.; Liu, C.; Wang, P.; Huang, S. P.; Tian, H. P. J. Alloy. Compd. 2013, 577, 669. doi: 10.1016/j.jallcom.2013.06.175
(27) Shafai, G.; Hong, S. Y.; Bertino, M.; Rahman, T. S. J. Phys. Chem. C 2009, 113, 12072. doi: 10.1021/jp811200e
(28) Delbecq, F.; Sautet, P. J. Catal. 2002, 211, 398. doi: 10.1016/S0021-9517(02)93744-9
(29) Xiao, X. C.; Shi, W.; Ni, Z. M. Acta Phys. -Chim. Sin. 2014, 30, 1456. [肖雪春, 施炜, 倪哲明. 物理化学学报, 2014, 30, 1456.] doi: 10.3866/PKU.WHXB201406091
(30) Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833. doi: 10.1063/1.1740588
(31) Pirillo, S.; Lopez-Corra, I.; German, E.; Juan, A. Vacuum 2014, 99, 259. doi: 10.1016/j.vacuum.2013.06.013
(32) Ni, X. C. Regulate the CO₂ Adsorption on Transition Metal Surface by A1loyillg Effect. Master Dissertation, Zhengzhou University, Zhengzhou, 2011. [聂新闯. 合金效应调控CO₂在过渡族金属表面吸附的第一性原理研究[D]. 郑州: 郑州大学, 2011.]
(33) Pallassana, V.; Neurock, M. J. Catal. 2000, 191, 301. doi: 10.1006/jcat.1999.2724
(34) Morrow, B. H.; Resasco, D. E.; Striolo, A.; Nardelli, M. B. J. Phys. Chem. C 2011, 115, 5637. doi: 10.1021/jp108763f

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Adsorption of Cinnamaldehyde on Icosahedral Au₁₃ and Pt₁₃ Clusters

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Adsorption of Cinnamaldehyde on Icosahedral Au₁₃ and Pt₁₃ Clusters