Toward a quantitative theoretical method for infrared and Raman spectroscopic studies on single-crystal electrode/liquid interfaces.

ABSTRACT: In situ electrochemical infrared spectroscopy and Raman spectroscopy are powerful tools for probing potential-dependent adstructures at solid/liquid electrochemical interfaces. However, it is very difficult to quantitatively interpret the observed spectral features including potential-dependent vibrational frequency and spectral intensity, even from model systems such as single-crystal electrode/liquid interfaces. The clear understanding of electrochemical vibrational spectra has remained as a fundamental issue for four decades. Here, we have developed a method to combine computational vibrational spectroscopy tools with interfacial electrochemical models to accurately calculate the infrared and Raman spectra. We found that the solvation model and high precision level in the self-co

SUBMITTER: Fang Y 

PROVIDER: S-EPMC8148070 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature