Thermodynamic Oxidation and Reduction Potentials of Photocatalytic Semiconductors in Aqueous Solution

An approach is introduced to calculate the thermodynamic oxidation and reduction potentials of semiconductors in aqueous solution. By combining a newly developed ab initio calculation method for compound formation energy and band alignment with electrochemistry experimental data, this approach can be used to predict the stability of almost any compound semiconductor in aqueous solution. Thirty photocatalytic semiconductors have been studied, and a graph (a simplified Pourbaix diagram) showing their valence/conduction band edges and oxidation/reduction potentials relative to the water redox potentials is produced. On the basis of this graph, the thermodynamic stabilities and trends against the oxidative and…

• UD
  U.S. Department of Energy
• NE
  National Energy Research Scientific Computing Center
• EC
  East China Normal University
• OO
  Office of Science