Citation: 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 Physico-Chimica Sinica, ;2015, 31(5): 885-892. doi: 10.3866/PKU.WHXB201503181 shu

Adsorption of Cinnamaldehyde on Icosahedral Au₁₃ and Pt₁₃ Clusters

1.
Laboratory of Advanced Catalytic Materials, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, P. R. China

Received Date: 5 February 2015
Available Online: 18 March 2015

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.
- Cinnamaldehyde,
- Density functional theory,
- Adsorption,
- Au₁₃ cluster,
- Pt₁₃ cluster
1. [1]
  
  (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. [2]
  (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. [3]
  (3) Kahsar, K. R.; Schwartz, D. K.; Medlin, J.W. J. Am. Chem. Soc. 2014, 136, 520. doi: 10.1021/ja411973p
4. [4]
  (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. [5]
  (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. [6]
  (6) Manyar, H. G.; Yang, B.; Daly, H.; Moor, H.; McMonagle, S.; Tao, Y.; Yadav, G. D.; guet, A.; Hu, P.; Hardacre, C. ChemCatChem 2013, 5, 506. doi: 10.1002/cctc.201200447
7. [7]
  (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. [8]
  (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. [9]
  (9) Li, Z.; Chen, Z. X.; He, X.; Kang, G. J. J. Chem. Phys. 2010, 132, 184702. doi: 10.1063/1.3407439
10. [10]
  (10) Sun, K. Q.; Hong, Y. C.; Zhang, G. R.; Xu, B. Q. ACS Catal.2011, 1, 1336. doi: 10.1021/cs200247r
11. [11]
  (11) Bus, E.; Prins, R.; van Bokhoven, J. A. Catal. Commun. 2007, 8, 1397. doi: 10.1016/j.catcom.2006.11.040
12. [12]
  (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. [13]
  (13) Zeinalipour-Yazdi, C. D.; Willock, D. J.; Machado, A.; Wilson, K.; Lee, A. F. Phys. Chem. Chem. Phys. 2014, 16, 11236.
14. [14]
  (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. [15]
  (15) Sarip, R. ld Molecular Clusters to Nanoparticles: a Bottomup Approach to Supported Nanoparticles for Heterogeneous Catalysis. Ph. D. Dissertation, University College London, London, 2013.
16. [16]
  (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. [17]
  (17) Larsson, J. A.; Nolan, M.; Greer, J. C. J. Phys. Chem. B 2002, 106, 5931. doi: 10.1021/jp014483k
18. [18]
  (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. [19]
  (19) Hakkinen, H.; Landman, U. Phys. Rev. B 2000, 62, R2287.
20. [20]
  (20) Hammer, B.; Hansen, L. B.; Norskov, J. K. Phys. Rev. B 1999, 59, 7413. doi: 10.1103/PhysRevB.59.7413
21. [21]
  (21) Ge, Q.; Jenkins, S. J.; King, D. A. Chem. Phys. Lett. 2000, 327, 125. doi: 10.1016/S0009-2614(00)00850-2
22. [22]
  (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. [23]
  (23) Piotrowski, M. J.; Piquini, P.; Da Silva, J. L. F. Phys. Rev. B 2010, 81, 155446. doi: 10.1103/PhysRevB.81.155446
24. [24]
  (24) Michaelian, K.; Rendon, N.; Garzon, I. L. Phys. Rev. B 1999, 60, 2000. doi: 10.1103/PhysRevB.60.2000
25. [25]
  (25) Apra, E.; Fortunelli, A. J. Phys. Chem. A 2003, 107, 2934. doi: 10.1021/jp0275793
26. [26]
  (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. [27]
  (27) Shafai, G.; Hong, S. Y.; Bertino, M.; Rahman, T. S. J. Phys. Chem. C 2009, 113, 12072. doi: 10.1021/jp811200e
28. [28]
  (28) Delbecq, F.; Sautet, P. J. Catal. 2002, 211, 398. doi: 10.1016/S0021-9517(02)93744-9
29. [29]
  (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. [30]
  (30) Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833. doi: 10.1063/1.1740588
31. [31]
  (31) Pirillo, S.; Lopez-Corra, I.; German, E.; Juan, A. Vacuum 2014, 99, 259. doi: 10.1016/j.vacuum.2013.06.013
32. [32]
  (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. [33]
  (33) Pallassana, V.; Neurock, M. J. Catal. 2000, 191, 301. doi: 10.1006/jcat.1999.2724
34. [34]
  (34) Morrow, B. H.; Resasco, D. E.; Striolo, A.; Nardelli, M. B. J. Phys. Chem. C 2011, 115, 5637. doi: 10.1021/jp108763f
1. [1]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
2. [2]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
3. [3]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
4. [4]
  Jingke LIU , Jia CHEN , Yingchao HAN . Nano hydroxyapatite stable suspension system: Preparation and cobalt adsorption performance. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1763-1774. doi: 10.11862/CJIC.20240060
5. [5]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
6. [6]
  Peng XU , Shasha WANG , Nannan CHEN , Ao WANG , Dongmei YU . Preparation of three-layer magnetic composite Fe₃O₄@polyacrylic acid@ZiF-8 for efficient removal of malachite green in water. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 544-554. doi: 10.11862/CJIC.20230239
7. [7]
  Zeyu XU , Anlei DANG , Bihua DENG , Xiaoxin ZUO , Yu LU , Ping YANG , Wenzhu YIN . Evaluation of the efficacy of graphene oxide quantum dots as an ovalbumin delivery platform and adjuvant for immune enhancement. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1065-1078. doi: 10.11862/CJIC.20240099
8. [8]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
9. [9]
  Jing Wang , Pingping Li , Yuehui Wang , Yifan Xiu , Bingqian Zhang , Shuwen Wang , Hongtao Gao . Treatment and Discharge Evaluation of Phosphorus-Containing Wastewater. University Chemistry, 2024, 39(5): 52-62. doi: 10.3866/PKU.DXHX202309097
10. [10]
  Guang Huang , Lei Li , Dingyi Zhang , Xingze Wang , Yugai Huang , Wenhui Liang , Zhifen Guo , Wenmei Jiao . Cobalt’s Valor, Nickel’s Foe: A Comprehensive Chemical Experiment Utilizing a Cobalt-based Imidazolate Framework for Nickel Ion Removal. University Chemistry, 2024, 39(8): 174-183. doi: 10.3866/PKU.DXHX202311051
11. [11]
  Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022
12. [12]
  Fugui XI , Du LI , Zhourui YAN , Hui WANG , Junyu XIANG , Zhiyun DONG . Functionalized zirconium metal-organic frameworks for the removal of tetracycline from water. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 683-694. doi: 10.11862/CJIC.20240291
13. [13]
  Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
14. [14]
  Huan LI , Shengyan WANG , Long Zhang , Yue CAO , Xiaohan YANG , Ziliang WANG , Wenjuan ZHU , Wenlei ZHU , Yang ZHOU . Growth mechanisms and application potentials of magic-size clusters of groups Ⅱ-Ⅵ semiconductors. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1425-1441. doi: 10.11862/CJIC.20240088
15. [15]
  Lubing Qin , Fang Sun , Meiyin Li , Hao Fan , Likai Wang , Qing Tang , Chundong Wang , Zhenghua Tang . 原子精确的(AgPd)₂₇团簇用于硝酸盐电还原制氨：一种配体诱导策略来调控金属核. Acta Physico-Chimica Sinica, 2025, 41(1): 2403008-. doi: 10.3866/PKU.WHXB202403008
16. [16]
  Shuanglin TIAN , Tinghong GAO , Yutao LIU , Qian CHEN , Quan XIE , Qingquan XIAO , Yongchao LIANG . First-principles study of adsorption of Cl₂ and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482
17. [17]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
18. [18]
  Fei Xie , Chengcheng Yuan , Haiyan Tan , Alireza Z. Moshfegh , Bicheng Zhu , Jiaguo Yu . d带中心调控过渡金属单原子负载COF吸附O₂的理论计算研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2407013-. doi: 10.3866/PKU.WHXB202407013
19. [19]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
20. [20]
  Xiaosong PU , Hangkai WU , Taohong LI , Huijuan LI , Shouqing LIU , Yuanbo HUANG , Xuemei LI . Adsorption performance and removal mechanism of Cd(Ⅱ) in water by magnesium modified carbon foam. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1537-1548. doi: 10.11862/CJIC.20240030

Get Citation

PDF

XML

Metrics

PDF Downloads(276)
Abstract views(508)
HTML views(11)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Adsorption of Cinnamaldehyde on Icosahedral Au13 and Pt13 Clusters

Metrics

通讯作者: 陈斌, bchen63@163.com

Adsorption of Cinnamaldehyde on Icosahedral Au₁₃ and Pt₁₃ Clusters