Accession Number:

ADA263192

Title:

Adsorption of Sulfate on Metal Electrodes

Descriptive Note:

Technical rept.

Corporate Author:

IBM RESEARCH DIV SAN JOSE CA

Report Date:

1993-04-14

Pagination or Media Count:

22.0

Abstract:

The adsorption of sulfate SO42- and bisulfate HSO4- on copper has been studied using ab initio calculations at the SCF level of theory, to aid in the interpretation of in situ experimental data from the electrochemical interface, in particular optical and surface X-ray measurements. The calculations are designed to give qualitative insight rather than quantitative accuracy. Optimized structures and harmonic frequencies and intensities are computed for isolated sulfate and bisulfate, and qualitative agreement with experimental data is demonstrated.

Subject Categories:

  • Inorganic Chemistry
  • Physical Chemistry
  • Atomic and Molecular Physics and Spectroscopy
  • Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE