scholarly journals Role of OH Intermediates during the Au Oxide Electro-Reduction at Low pH Elucidated by Electrochemical Surface-Enhanced Raman Spectroscopy and Implicit Solvent Density Functional Theory

ACS Catalysis ◽  
2020 ◽  
Vol 10 (21) ◽  
pp. 12716-12726
Author(s):  
Jonas H. K. Pfisterer ◽  
Francesco Nattino ◽  
Ulmas E. Zhumaev ◽  
Manuel Breiner ◽  
Juan M. Feliu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Surface Enhanced Raman Spectroscopy ◽  
Low Ph ◽  
Implicit Solvent ◽  
Functional Theory ◽  
Surface Enhanced ◽  
Solvent Density ◽  
Surface Enhanced Raman

Surface-enhanced Raman spectroscopy and density functional theory study of thymine-1-acetic acid interaction with silver nanoparticles

2021 ◽  
pp. 1-8
Author(s):  
Scott G. Harroun ◽  
Yaoting Zhang ◽  
Yu-Syuan Lin ◽  
Huan-Tsung Chang
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Silver Nanoparticles ◽  
Acetic Acid ◽  
Density Functional ◽  
Surface Enhanced Raman Spectroscopy ◽  
Ag Nps ◽  
Functional Theory ◽  
Surface Enhanced ◽  
Surface Enhanced Raman

Thymine-1-acetic acid (TAA) is a modified nucleobase often used to add thymine functionality to materials. This study reports the Raman band assignments for TAA by comparing its experimental and density functional theory (DFT) simulated Raman spectra. Further comparison of experimental surface-enhanced Raman spectroscopy (SERS) of TAA on silver nanoparticles (Ag NPs) with simulated spectra of various complexes of xAg+ (x = 1, 2, or 3) and TAA reveals its likely adsorption orientation on the Ag NPs. This is one of the few studies that has achieved reasonably accurate simulation of SERS by employing multiple unconnected Ag+ ions, which could represent a compromise between a single atom or ion on one hand and a computationally expensive cluster on the other.

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