Citation: SUN Lei, BAI Fu-Quan, ZHANG Hong-Xing. Theoretical Investigation of Chemically Enhanced Mechanism of SERS Spectroscopy for Ag/MPH/TiO₂ System[J]. Acta Physico-Chimica Sinica, ;2011, 27(06): 1335-1340. doi: 10.3866/PKU.WHXB20110602 shu

Theoretical Investigation of Chemically Enhanced Mechanism of SERS Spectroscopy for Ag/MPH/TiO₂ System

1.
State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, P. R. China

Received Date: 28 February 2011
Available Online: 15 April 2011
Fund Project: 国家自然科学基金(20973076, 21003057)资助项目 (20973076, 21003057)

A chemically enhanced mechanism of surface-enhanced Raman scattering (SERS) spectroscopy was investigated using density functional theory (DFT). We studied the Raman spectra of the Ag₁₃/MPH and Ag₁₃/MPH/TiO₂ systems under 514.5 nm excitation. We found that the intensities of the non-totally symmetric vibration modes were selectively enhanced after TiO₂ was introduced into the Ag₁₃/MPH system. By analyzing the ground state and excited states of the charge transfer (CT) complex we found that the system gave a photoinduced CT state from Ag to the MPH-TiO₂ complex when the excitation wavelength exceeded the optical absorption threshold (635 nm) of the MPH-TiO₂ complex. The selective enhancement of the b₂ modes in the SERS spectra probably originates from the Herzberg-Teller mechanism through the coupling of the corresponding modes with the CT transition. Our theoretical results support the experimental results and also define the adsorption threshold of the CT complex clearly while providing an intelligible physical explanation for the laser wavelength-dependent SERS phenomenon.
- Surface-enhanced Raman scattering,
- Density functional theory,
- Charge transfer complex,
- Chemically enhanced mechanism
1. [1]
  
  (1) Qian, X. M.; Peng, X. H.; Ansari, D. O.; Yin- en, Q. Q.; Chen, G. Z.; Shin, D. M.; Yang, L. L.; Young, A. N.;Wang, M. D.; Nie, S. M. Nat. Biotechnol. 2008, 26, 83.
2. [2]
  (2) Deckert, V.; George, M.W.; Umapathy, S. J. Raman Spectrosc. 2008, 39, 1508.
3. [3]
  (3) Tian, Z. Q.; Ren, B.;Wu, D. Y. J. Phys. Chem. B 2002, 106, 9463.
4. [4]
  (4) Grabbe, E. S.; Buck, R. P. J. Am. Chem. Soc. 1989, 111, 8362.
5. [5]
  (5) Nie, S. M.; Emory, S. R. Science 1997, 275, 1102.
6. [6]
  (6) Haran, G. Accounts Chem. Res. 2010, 43, 1135.
7. [7]
  (7) Otto, A.; Mrozek, I.; Grabhorn, H.; Akemann,W. J. Phys.: Condens. Matter 1992, 4, 1143.
8. [8]
  (8) Osawa, M.; Matsuda, N.; Yoshii, K.; Uchida, I. J. Phys. Chem. 1994, 98, 12702.
9. [9]
  (9) Kim, N. J.; Lin, M. S.; Hu, Z. Q.; Li, H. Chem. Commun. 2009, 6246.
10. [10]
  (10) Moskovits, M. J. Raman Spectrosc. 2005, 36, 485.
11. [11]
  (11) Lombardi, J. R.; Birke, R. L. Accounts Chem. Res. 2009, 42, 734.
12. [12]
  (12) Zhou, Q.; Li, X.W.; Fan, Q.; Zhang, X. X.; Zheng, J.W. Angew. Chem. Int. Edit. 2006, 45, 3970.
13. [13]
  (13) Richter, A. P.; Lombardi, J. R.; Zhao, B. J. Phys. Chem. C 2010, 114, 1610.
14. [14]
  (14) Zhao, B.; Xu,W. Q.; Ruan,W. D.; Han, X. X. Chem. J. Chin. Univ. 2008, 29, 2591.
15. [15]
  [赵冰, 徐蔚青, 阮伟东, 韩晓霞. 高等学校化学学报, 2008, 29, 2591.]
16. [16]
  (15) Hu, X. G.;Wang, T.;Wang, L.; Dong, S. J. J. Phys. Chem. C 2007, 111, 6962.
17. [17]
  (16) Shi, J. Z.; Fang, J. H.; Mu, R.W.; Li, Y. L. Acta Phys. -Chim. Sin. 2006, 22, 135.
18. [18]
  [施建珍, 方靖淮, 沐仁旺, 李雅丽. 物理化学学报, 2006, 22, 135.]
19. [19]
  (17) Shegai, T.; Vaskevich, A.; Rubinstein, I.; Haran, G. J. Am. Chem. Soc. 2009, 131, 14390.
20. [20]
  (18) Musumeci, A.; sztola, D.; Schiller, T.; Dimitrijevic, N. M.; Mujica, V.; Martin, D.; Rajh, T. J. Am. Chem. Soc. 2009, 131, 6040.
21. [21]
  (19) Li, J. F.; Hu, J.W.; Ren, B.; Tian, Z. Q. Acta Phys. -Chim. Sin. 2005, 21, 825.
22. [22]
  [李剑锋, 胡家文, 任斌, 田中群. 物理化学学报, 2005, 21, 825.]
23. [23]
  (20) Ji,W.; Xue, X. X.; Ruan,W. D.;Wang, C. X.; Ji, N.; Chen, L.; Li, Z. S.; Song,W.; Zhao, B.; Lombardi, J. R. Chem. Commun. 2010, 47, 2426.
24. [24]
  (21) Lombardi, J. R.; Birke, R. L.; Lu, T. H.; Xu, J. J. Chem. Phys. 1986, 84, 4174.
25. [25]
  (22) Lombardi, J. R.; Birke, R. L. J. Phys. Chem. C 2008, 112, 5605.
26. [26]
  (23) Wu, D. Y.; Liu, X. M.; Huang, Y. F.; Ren, B.; Xu, X.; Tian, Z. Q. J. Phys. Chem. C 2009, 113, 18212.
27. [27]
  (24) Sun, M.; Xu, H. X. ChemPhysChem 2009, 10, 392.
28. [28]
  (25) Johannes, N.; Markus, R.; Carsten, K.; Bernd, A. H. J. Comput. Chem. 2002, 23, 895.
29. [29]
  (26) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 09, Revision A.02; Gaussian Inc.: Pittsburgh, PA, 2010.
1. [1]
  Liang MA , Honghua ZHANG , Weilu ZHENG , Aoqi YOU , Zhiyong OUYANG , Junjiang CAO . Construction of highly ordered ZIF-8/Au nanocomposite structure arrays and application of surface-enhanced Raman spectroscopy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1743-1754. doi: 10.11862/CJIC.20240075
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]
  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
4. [4]
  Zhuomin Zhang , Hanbing Huang , Liangqiu Lin , Jingsong Liu , Gongke Li . Course Construction of Instrumental Analysis Experiment: Surface-Enhanced Raman Spectroscopy for Rapid Detection of Edible Pigments. University Chemistry, 2024, 39(2): 133-139. doi: 10.3866/PKU.DXHX202308034
5. [5]
  Huihui LIU , Baichuan ZHAO , Chuanhui WANG , Zhi WANG , Congyun ZHANG . Green synthesis of MIL-101/Au composite particles and their sensitivity to Raman detection of thiram. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 2021-2030. doi: 10.11862/CJIC.20240059
6. [6]
  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
7. [7]
  Wei Peng , Baoying Wen , Huamin Li , Yiru Wang , Jianfeng Li . Exploration and Practice on Raman Scattering Spectroscopy Experimental Teaching. University Chemistry, 2024, 39(8): 230-240. doi: 10.3866/PKU.DXHX202312062
8. [8]
  Xin Zhou , Zhi Zhang , Yun Yang , Shuijin Yang . A Study on the Enhancement of Photocatalytic Performance in C/Bi/Bi₂MoO₆ Composites by Ferroelectric Polarization: A Recommended Comprehensive Chemical Experiment. University Chemistry, 2024, 39(4): 296-304. doi: 10.3866/PKU.DXHX202310008
9. [9]
  You Wu , Chang Cheng , Kezhen Qi , Bei Cheng , Jianjun Zhang , Jiaguo Yu , Liuyang Zhang . ZnO/D-A共轭聚合物S型异质结高效光催化产H₂O₂及其电荷转移动力学研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2406027-. doi: 10.3866/PKU.WHXB202406027
10. [10]
  Meng Lin , Hanrui Chen , Congcong Xu . Preparation and Study of Photo-Enhanced Electrocatalytic Oxygen Evolution Performance of ZIF-67/Copper(I) Oxide Composite: A Recommended Comprehensive Physical Chemistry Experiment. University Chemistry, 2024, 39(4): 163-168. doi: 10.3866/PKU.DXHX202308117
11. [11]
  Yangrui Xu , Yewei Ren , Xinlin Liu , Hongping Li , Ziyang Lu . 具有高传质和亲和表面的NH₂-UIO-66基疏水多孔液体用于增强CO₂光还原. Acta Physico-Chimica Sinica, 2024, 40(11): 2403032-. doi: 10.3866/PKU.WHXB202403032
12. [12]
  Heng Chen , Longhui Nie , Kai Xu , Yiqiong Yang , Caihong Fang . 两步焙烧法制备大比表面积和结晶性增强超薄g-C₃N₄纳米片及其高效光催化产H₂O₂. Acta Physico-Chimica Sinica, 2024, 40(11): 2406019-. doi: 10.3866/PKU.WHXB202406019
13. [13]
  Yuejiao An , Wenxuan Liu , Yanfeng Zhang , Jianjun Zhang , Zhansheng Lu . Revealing Photoinduced Charge Transfer Mechanism of SnO₂/BiOBr S-Scheme Heterostructure for CO₂ Photoreduction. Acta Physico-Chimica Sinica, 2024, 40(12): 2407021-. doi: 10.3866/PKU.WHXB202407021
14. [14]
  Jingyi Chen , Fu Liu , Tiejun Zhu , Kui Cheng . Practice of Integrating Ideological and Political Education into Raman Spectroscopy Analysis Experiment Course. University Chemistry, 2024, 39(2): 140-146. doi: 10.3866/PKU.DXHX202310111
15. [15]
  Zhaoyue Lü , Zhehao Chen , Yi Ni , Duanbin Luo , Xianfeng Hong . Multi-Level Teaching Design and Practice Exploration of Raman Spectroscopy Experiment. University Chemistry, 2024, 39(11): 304-312. doi: 10.12461/PKU.DXHX202402047
16. [16]
  Yang YANG , Pengcheng LI , Zhan SHU , Nengrong TU , Zonghua WANG . Plasmon-enhanced upconversion luminescence and application of molecular detection. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 877-884. doi: 10.11862/CJIC.20230440
17. [17]
  Peipei Sun , Jinyuan Zhang , Yanhua Song , Zhao Mo , Zhigang Chen , Hui Xu . 引入内建电场增强光载流子分离以促进H₂的生产. Acta Physico-Chimica Sinica, 2024, 40(11): 2311001-. doi: 10.3866/PKU.WHXB202311001
18. [18]
  Hua Hou , Baoshan Wang . Course Ideology and Politics Education in Theoretical and Computational Chemistry. University Chemistry, 2024, 39(2): 307-313. doi: 10.3866/PKU.DXHX202309045
19. [19]
  Jia Yao , Xiaogang Peng . Theory of Macroscopic Molecular Systems: Theoretical Framework of the Physical Chemistry Course in the Chemistry “101 Plan”. University Chemistry, 2024, 39(10): 27-37. doi: 10.12461/PKU.DXHX202408117
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(1151)
Abstract views(2841)
HTML views(17)

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

Theoretical Investigation of Chemically Enhanced Mechanism of SERS Spectroscopy for Ag/MPH/TiO2 System

Metrics

通讯作者: 陈斌, bchen63@163.com

Theoretical Investigation of Chemically Enhanced Mechanism of SERS Spectroscopy for Ag/MPH/TiO₂ System