Adsorption configuration of sodium 2-quinoxalinecarboxylate on iron substrate: Investigation by in situ SERS, XPS and theoretical calculation

作者：Huo, Sheng-Juan^*; He, Jin-Mei; Chen, Li-Hong; Fang, Jian-Hui

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2016, 156: 123-130.

DOI：10.1016/j.saa.2015.11.033

• Sodium 2-quinoxalinecarboxylate
• Iron
• Surface-enhanced Raman scattering spectroscopy
• X-ray photoelectron spectroscopy
• Theoretical calculation

The adsorption geometry of sodium 2-quinoxalinecarboxylate (2-QC) on iron surface was investigated by in situ surface-enhanced Raman scattering spectroscopy (SERS) and X-ray photoelectron spectroscopy (XPS) measurements. The density functional theory (DFT) calculations predicted that 2-QC ion was a highly efficient inhibitor and N as well as O atoms were the possible adsorption centers, and theoretically offered the Raman-active band position and intensity. Potential-dependent SERS results suggested that the 2-QC strongly bonded to the iron surface via the lone pair electrons of the two O atoms of the carboxylate group in a bidentate configuration with a vertical orientation at more positive potentials; However, at -1.0 V, only one 0 atom of the carboxylate and the neighboring N-1 atom (or very close to surface) adsorbed on the iron surface forming an unidentate configuration with a titled orientation. The ions did not remain on the iron surface at more negative potentials.

• 出版日期2016-3-5
• 单位上海大学