NO₂ Adsorption on Oxygen-Modified Ag at Ambient Conditions.

ABSTRACT: Silver-based materials are promising for the removal and detection of NO₂ via surface reactions. Under ambient conditions, NO₂ has been reported to adsorb on silver surfaces as NO₃. However, theoretical calculations are in conflict with the N 1s X-ray photoelectron spectroscopy (XPS) assignment of NO₃ adsorbed on Ag(111). Here, density functional theory calculations, ab initio thermodynamics, and core-level shift calculations, in combination with XPS measurements, are used to investigate the adsorption of H₂ and NO₂ on oxygen-covered Ag(111). We found that the presence of hydrogen on the surface as hydroxyl groups is thermodynamically favored and explains the experimentally observed O 1s binding energy (BE) signature on Ag(1

SUBMITTER: Posada-Borbon A 

PROVIDER: S-EPMC12636020 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature