Citation: SHI Wei, ZHANG Lian-Yang, XIA Sheng-Jie, NI Zhe-Ming. Adsorption of Thiophene on M(111) (M=Pd, Pt, Au) Surfaces[J]. Acta Physico-Chimica Sinica, ;2014, 30(12): 2249-2255. doi: 10.3866/PKU.WHXB201408283 shu

Adsorption of Thiophene on M(111) (M=Pd, Pt, Au) Surfaces

1.
Laboratory of Advanced Catalytic Materials, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P. R. China

Received Date: 1 July 2014
Available Online: 28 August 2014

The adsorption of thiophene on Pd(111), Pt(111), and Au(111) surfaces was investigated by periodic density functional theory (DFT) calculations at the GGA/PW91 level. The results showed that the adsorption energies of thiophene on the different surfaces following the order Pd(111)>Pt(111)>Au(111). The adsorption structure on the Au(111) surface showed almost no change, and the most stable adsorption structure was tilted adsorption on the top site through the S atom of thiophene. For the Pd(111) and Pt(111) surfaces, the most stable adsorption structure was parallel adsorption to the hollow site through the ring plane of thiophene. After adsorption, the H atom of thiophene moved upward and the structure of thiophene was distorted and folded. The aromaticity of thiophene was disrupted and the C atoms were characteristic of sp³ hybridization. Furthermore, the electrons of the M(111) surfaces and thiophene were redistributed after adsorption. The electron transfer from thiophene to the M(111) surfaces was in the order Pd(111)>Pt(111)>Au(111). The electrons of the M(111) surfaces were also back-denoted to the empty orbitals of the thiophene molecule. These processes eventually lead to the adsorption of thiophene on the M(111) surfaces.
- Pd(111) surface,
- Pt(111) surface,
- Au(111) surface,
- Thiophene,
- Adsorption
1. [1]
  
  (1) Parola, V. L.; Testa, M. L.; Venezia, A. M. Appl. Catal. BEnviron. 2012, 119, 248.
2. [2]
  (2) Li, J.; Huang, H. N.; Liang,W. H.; Gao, Q.; Duan, Z. Org. Lett. 2013, 2, 282.
3. [3]
  (3) Urban, S.; Beiring, B.; Ortega, N.; Paul, D.; Glorius, F. J. Am. Chem. Soc. 2012, 134, 15241. doi: 10.1021/ja306622y
4. [4]
  (4) Zhang, B. Y.; Jiang, Z. X.; Li, J.; Zhang, Y. N.; Lin, F.; Liu, Y.; Li, C. J. Catal. 2012, 287, 5. doi: 10.1016/j.jcat.2011.11.003
5. [5]
  (5) Rang, H.; Kann, J.; Oja, V. Oil Shale 2006, 23, 164.
6. [6]
  (6) Lu,W. T.; Chen, J. C.; Feng, J.; Yu, J. Rare Metal. Mat. Eng. 2012, 41, 184.
7. [7]
  (7) Mittendorfer, F.; Hafner, J. J. Catal. 2003, 214, 234. doi: 10.1016/S0021-9517(02)00149-5
8. [8]
  (8) Zaera, F.; Kollin, E. B.; Gland, J. L. Surf. Sci. 1987, 184, 75. doi: 10.1016/S0039-6028(87)80273-X
9. [9]
  (9) Zhu, H. Y.; Lu, X. Q.; Guo,W. Y.; Li, L. F.; Zhao, L. M.; Shan, H. H. J. Mol. Catal. A-Chem. 2012, 363-364, 18.
10. [10]
  (10) Cocco, R. A.; Tatarchuk, B. J. Surf. Sci. 1989, 218, 127. doi: 10.1016/0039-6028(89)90623-7
11. [11]
  (11) Terada, S.; Yokoyama, T.; Sakano, M.; Imanishi, A.; Kitajima, Y.; Kiguchi, M.; Okamoto, Y.; Ohta, T. Surf. Sci. 1998, 414, 107. doi: 10.1016/S0039-6028(98)00495-6
12. [12]
  (12) Sato, H.; Ushiyama, S.; So , M.; Aoki, M.; Shudo, K.; Sugawara, T.;Yanagisawa, S.; Morikawa, Y.; Masuda, S. Phys. Chem. Chem. Phys. 2012, 14, 15412. doi: 10.1039/c2cp42700a
13. [13]
  (13) Zhou, J.; Yang, Y. X.; Liu, P.; Camillone, N.; White, M. G. J. Phys. Chem. C 2010, 114, 13670. doi: 10.1021/jp1025009
14. [14]
  (14) Heermann, D.W. Computer Simulation Methods in Theoretical Physics; Springer-Verlag: Heidelberg, 1990.
15. [15]
  (15) Leach, A. R. Molecular Modelling: Principles and Applications; AddisonWesley Longman Limitted Press: Essex, 2001.
16. [16]
  (16) Sitamraju, S.; Janik, M. J.; Song, C. S. Top. Catal. 2012, 55, 229. doi: 10.1007/s11244-012-9807-1
17. [17]
  (17) Callsen, M.; Atodiresei, N.; Caciuc, V.; Blugel, S. Phys. Rev. B 2012, 86, 1.
18. [18]
  (18) Wang, L. T.; Sun, Z. L.; Ding, Y.; Chen, Y. C.; Li, Q.; Xu, M.; Li, H. L.; Song, L. J. Appl. Surf. Sci. 2011, 257, 7539. doi: 10.1016/j.apsusc.2011.03.115
19. [19]
  (19) Shi,W.; Zhang, L. Y.; Ni, Z. M.; Xiao, X. C.; Xia, S. J. RSC Adv. 2014, 4, 27003.
20. [20]
  (20) Tang, F.W.; Guo,W. M.; Tang, N. N.; Pei, J. Y.; Xu, X. Acta Phys. -Chim. Sin. 2013, 29, 2198. [唐法威, 郭为民, 唐楠楠,裴俊彦, 许旋. 物理化学学报, 2013, 29, 2198.] doi: 10.3866/PKU.WHXB201307294
21. [21]
  (21) 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
22. [22]
  (22) Ni, Z. M.; Shi,W.; Xia, M. Y.; Xue, J. L. Chem. J. Chin. Univ. 2013, 34, 2353. [倪哲明, 施炜, 夏明玉, 薛继龙. 高等学校化学学报, 2013, 34, 2353.]
23. [23]
  (23) Ge, Q.; Jenkins, S. J.; King, D. A. Chem. Phys. Lett. 2000, 327, 125. doi: 10.1016/S0009-2614(00)00850-2
24. [24]
  (24) Chen, Z. H.; Ding, K. N.; Xu, X. L.; Li, J. Q. Chin. J. Struct. Chem. 2010, 29, 365.
25. [25]
  (25) Delley, B. J. Chem. Phys. 2000, 113, 7756. doi: 10.1063/1.1316015
26. [26]
  (26) Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671. doi: 10.1103/PhysRevB.46.6671
27. [27]
  (27) White, J. A.; Bird, D. M.; Payne, M. C.; Stich, I. Phys. Rev. Lett. 1994, 73, 1404. doi: 10.1103/PhysRevLett.73.1404
28. [28]
  (28) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188. doi: 10.1103/PhysRevB.13.5188
29. [29]
  (29) Kittel, C. C. Solid State Physics; JohnWiley & Sons: New York, 1976.
30. [30]
  (30) Mai, S.W.; Zhou, G. D.; Li,W. J. Advanced Inorganic Structural Chemistry; Peking University Press: Beijing, 2001. [麦松威, 周公度, 李伟基. 高等无机结构化学. 北京: 北京大学出版社, 2001.]
31. [31]
  (31) Atsushi, I.; Franck, D.; Jeayoung, L.; Kouhei, M.; Eika, Q.W.; Toshiaki, K. Appl. Catal. A-Gen. 2005, 289, 163. doi: 10.1016/j.apcata.2005.04.056
32. [32]
  (32) Higai, S.; Nara, J.; Ohno, T. Surf. Sci. 2006, 600, 685. doi: 10.1016/j.susc.2005.11.033
33. [33]
  (33) Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833. doi: 10.1063/1.1740588
34. [34]
  (34) Teng, B. T.; Zhao, Y.;Wu, F. M.;Wen, X. D.; Chen, Q. P.; Huang,W. X. Surf. Sci. 2012, 606, 1227. doi: 10.1016/j.susc.2012.04.001
1. [1]
  Qin′ai FENG , Jianjun LI , Lili ZHANG , Linxin WU , Huiling WANG , Wenjing HOU , Lei WANG , Mingjie REN . Amphiphilic surface modification of magnetic adsorbents and its adsorption properties of two microplastics. Chinese Journal of Inorganic Chemistry, 2026, 42(4): 789-807. doi: 10.11862/CJIC.20250208
2. [2]
  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
3. [3]
  Hui Wang , Abdelkader Labidi , Menghan Ren , Feroz Shaik , Chuanyi Wang . Recent Progress of Microstructure-Regulated g-C₃N₄ in Photocatalytic NO Conversion: The Pivotal Roles of Adsorption/Activation Sites. Acta Physico-Chimica Sinica, 2025, 41(5): 100039-0. doi: 10.1016/j.actphy.2024.100039
4. [4]
  Yanjie Li , Chaoqun Qu , Siqi Meng , Jiaqi Hu , Ze Gao , Hongji Xu , Rui Gao , Ming Feng . Revealing electronic state evolution of Co(Ⅱ)/Co(Ⅲ) in CoO (111) plane during OER process through magnetic measurement. Chinese Chemical Letters, 2025, 36(3): 109872-. doi: 10.1016/j.cclet.2024.109872
5. [5]
  Yutong Dong , Huiling Xu , Yucheng Zhao , Zexin Zhang , Ying Wang . The Hidden World of Surface Tension and Droplets. University Chemistry, 2024, 39(6): 357-365. doi: 10.3866/PKU.DXHX202312022
6. [6]
  Lihui Ou , Zhancheng Liu , Dai-Huo Liu , Zhi Zhang . Cl-adsorbed Cu(111)/H₂O interface selectively realizes electrochemical CO₂ reduction towards C₂H₄ product: Mechanistic understanding. Chinese Chemical Letters, 2026, 37(2): 111920-. doi: 10.1016/j.cclet.2025.111920
7. [7]
  Xinlong WANG , Zhenguo CHENG , Guo WANG , Xiaokuen ZHANG , Yong XIANG , Xinquan WANG . Enhancement of the fragile interface of high voltage LiCoO₂ by surface gradient permeation of trace amounts of Mg/F. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 571-580. doi: 10.11862/CJIC.20230259
8. [8]
  Liangyu Gong , Jie Wang , Fengyu Du , Lubin Xu , Chuanli Ma , Shihai Yan , Zhuwei Song , Fuheng Liu , Xiuzhong Wang . Construction and Practice of “One-Point, Two-Lines and Three-Sides” Innovative Experimental Platform. University Chemistry, 2024, 39(4): 26-32. doi: 10.3866/PKU.DXHX202308023
9. [9]
  Jinghan Xu , Yang Wang , Donghui Wei . Drawing Cross-Sectional Contour Maps of π Molecular Orbitals. University Chemistry, 2025, 40(3): 23-29. doi: 10.12461/PKU.DXHX202403023
10. [10]
  Tengyue ZHANG , Jingjing FENG , Zili LIANG , Jia′nan DAI , Jing MA . Optimization of C-doped BiVO₄ performance for tetracycline degradation using response surface methodology-assisted orthogonal experiments. Chinese Journal of Inorganic Chemistry, 2025, 41(12): 2561-2574. doi: 10.11862/CJIC.20250104
11. [11]
  Zeyuan WANG , Songzhi ZHENG , Hao LI , Jingbo WENG , Wei WANG , Yang WANG , Weihai SUN . Effect of I₂ interface modification engineering on the performance of all-inorganic CsPbBr₃ perovskite solar cells. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1290-1300. doi: 10.11862/CJIC.20240021
12. [12]
  Jiahong ZHENG , Jingyun YANG . Preparation and electrochemical properties of hollow dodecahedral CoNi₂S₄ supported by MnO₂ nanowires. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1881-1891. doi: 10.11862/CJIC.20240170
13. [13]
  Xiaoyao YIN , Wenhao ZHU , Puyao SHI , Zongsheng LI , Yichao WANG , Nengmin ZHU , Yang WANG , Weihai SUN . Fabrication of all-inorganic CsPbBr₃ perovskite solar cells with SnCl₂ interface modification. Chinese Journal of Inorganic Chemistry, 2025, 41(3): 469-479. doi: 10.11862/CJIC.20240309
14. [14]
  Chang Guo , Haipeng Yang , Hui Fang , Yingguo Zhao , Yating Li . 基于深度学习的物理化学课程DOK教学实践初探——以弯曲液面附加压力和蒸气压教学为例. University Chemistry, 2025, 40(6): 28-36. doi: 10.12461/PKU.DXHX202408049
15. [15]
  Wei Zhong , Dan Zheng , Yuanxin Ou , Aiyun Meng , Yaorong Su . Simultaneously Improving Inter-Plane Crystallization and Incorporating K Atoms in g-C₃N₄ Photocatalyst for Highly-Efficient H₂O₂ Photosynthesis. Acta Physico-Chimica Sinica, 2024, 40(11): 2406005-0. doi: 10.3866/PKU.WHXB202406005
16. [16]
  Qin Hu , Liuyun Chen , Xinling Xie , Zuzeng Qin , Hongbing Ji , Tongming Su . Construction of Electron Bridge and Activation of MoS₂ Inert Basal Planes by Ni Doping for Enhancing Photocatalytic Hydrogen Evolution. Acta Physico-Chimica Sinica, 2024, 40(11): 2406024-0. doi: 10.3866/PKU.WHXB202406024
17. [17]
  Hequn Yang , Fei Rao , Dean Pan , Liu Chen , Numan Abbas , Gangqiang Zhu . Rare earth praseodymium single atoms on g-C₃N₄ tubes for enhanced in-plane charge transfer towards H₂O₂ production in pure water. Acta Physico-Chimica Sinica, 2026, 42(6): 100210-. doi: 10.1016/j.actphy.2025.100210
18. [18]
  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
19. [19]
  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
20. [20]
  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

Get Citation

PDF

XML

Metrics

PDF Downloads(758)
Abstract views(1428)
HTML views(117)

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