H/D Isotope Effects Accompanying Electrolysis of Water as Studied by Molecular Orbital Calculations

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概要

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• H/D isotope effects accompanying the electrolysis of liquid water based on the evaluation of the RPFRs of involved hydrogen species were studied using molecular orbital (MO) methods at the B3LYP/6-31G (d, p) level of theory. Our purpose is understanding the isotope effects; thus, taking into consideration the H/D isotope exchange equilibriums between the hydrogen species absorbed on surfaces of electrodes and H2O or H3O+ seems a better approach than simply considering the equilibrium between H2 and H2O.

著者

• Oi Takao

  Faculty Of Science And Technology Sophia University

• YANASE Satoshi

  Faculty of Science and Technology, Sophia University

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