Adsorption of Sulfate on Metal Electrodes

Abstract

The adsorption of sulfate SO4(2-) 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.

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Document Details

Document Type
Technical Report
Publication Date
Apr 14, 1993
Accession Number
ADA263192

Entities

People

  • Bowen Liu
  • Leslie A. Barnes
  • Michael R. Philpott

Organizations

  • International Business Machines Corporation (Armonk, NY)

Tags

Communities of Interest

  • Energy and Power Technologies
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Adsorption
  • California
  • Chemical Bonds
  • Chemistry
  • Classification
  • Crystals
  • Dipole Moments
  • Distortion
  • Electric Fields
  • Experimental Data
  • First Principles Calculations
  • Frequency Shift
  • Geometry
  • Military Research
  • Security
  • United States
  • X Rays

Readers

  • Computational Modeling and Simulation
  • Quantum Chemistry
  • Surface Engineering/Surface Coating Technology.