Adsorption of Sulfate on Metal Electrodes
IBM RESEARCH DIV SAN JOSE CA
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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.
- Inorganic Chemistry
- Physical Chemistry
- Atomic and Molecular Physics and Spectroscopy
- Quantum Theory and Relativity