Quantum Chemistry Study of Electrochemical Surface-enhanced Raman Spectroscopy†

doi:10.7503/cjcu20150747

Abstract

Abstract:

Considering the study of electrochemical surface adsorption and reaction processes at the molecular level, Surface-enhanced Raman spectroscopy(SERS) shows its particular merits and provides a powerful technical method for this study. However, the mechanism of enhancement needs to be further explored. This review summarizes the systematic work on electrochemical SERS(EC-SERS) by combining quantum chemistry calculations. On the basis of these studies, we can make deep insight for extracting the physical and chemical information in EC-SERS spectra. Focusing on adsorption of pyridine on the electrochemical surface, adsorption and reactional process of water on the surface, and surface coupling reaction for p-aminothiophenol, we had illustrated the nature of the adsorption and photochemical reactions on the electrochemical surface.

Key words: Quantum chemistry, Surface-enhanced Raman spectroscopy, Charge transfer state, Surface plasmon resonance, Electrochemistry

CLC Number:

O643

TrendMD:

PANG Ran, JIN Xi, ZHAO Liubin, DING Songyuan, WU Deyin, TIAN Zhongqun. Quantum Chemistry Study of Electrochemical Surface-enhanced Raman Spectroscopy^†[J]. Chem. J. Chinese Universities, 2015, 36(11): 2087.

Figures/Tables 8

Fig.1 Schematic diagrams of the influence of applied potentials to EC-SERS systems[3] Copyright from the Royal Society of Chemistry.

Fig.2 Schematic diagram of theoretical simulation for EC-SERS

Fig.3 Raman spectra of liquid pyridine, SERS spectra of pyridine adsorbed on silver electrode at open circuit potential and the peak potential at -0.6 V(vs. SCE)(A)[3], SERS spectra of pyridine on different electrodes at open circuit potentials(B), simulated SERS spectra of pyridine(C) and effect of the charge transfer excited state on resonance Raman spectra of the pyridine-silver complex(D)[32] Ref.[3] copyright from the Royal Society of Chemistry; ref.[32] copyright from Elsevier.

Table 1 Huang-Rhys factors(s) and vibrational frequencies(ω) of totally symmetry modes for the ground and excited states of Py-Ag2, calculated at the B3LYP/6-311+G**/LANL2DZ level*

Mode	ν₂	ν₁₃	ν_20a	ν_8a	ν_19a	ν_9a	ν_18a	ν₁₂	ν₁	ν_6a
s	0	0	0.001	0.288	0.021	0.339	0.052	0.035	0.309	0.152
ω_{Ground state}/cm^-1	3097.2	3076.5	3067.7	1605.4	1485.4	1217.2	1071.7	1030.8	1005.6	623.9
ω_{Excited state}/cm^-1	3054.8	3100.5	3077.9	1579.0	1435.3	1189.0	985.2	1019.4	937.6	613.8

Fig.4 Adsorded directions of water changed with the surface charges upon more negative potential(A) and SERS spectra of water molecules adsorded on Pt, Pd and Au nanoparticles(B)[60] Copyright from the Royal Society of Chemistry.

Fig.5 Calculated structures and SERS spectra from cluster models for a water molecule adsorbed on negatively charged Auδ10(δ=-1, -2)[44] Copyright from the Royal Society of Chemistry. (A) Simulated Raman spectrum of free water molecule; (B) simulated raman spectrum of H2O…Au through the interaction between O and Au atoms; (C) simulated Raman spectrum of HOH…Au- through the interaction between H atom and Au anion; (D) [Au10-H2O]δ(δ=-1, -2) clusters; (E) simulated Raman spectrum of Au10-H2O- complex; (F) simulated Raman spectrum of Au10-H2O2- complex.

Fig.6 Calculated Raman spectra of PATP-Ag5(A) and Ag5-DMAB-Ag5(B) on Ag clusters[67] Copyright from the Royal Society of Chemistry.

Fig.7 Schematic diagrams of the mechanisms of surface plasmon enhanced photoelectrochemical reaction (A) Oxygen activation at solid-gas interfaces; (B) hole oxidization at electrode-electrolyte interfaces.

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