Abstract
Reaction energies for different reaction pathways in the CuCl/H 2 process occurring in the gas phase as well as on a Cu(111) surface have been calculated using Density Functional Theory. All reactions, occurring in the gas phase as well as in the solid/vapour interface where gaseous atomic hydrogen was used as reducing agent, were highly exothermic with reaction energies between approximately −200 and −300 kJ mol −1. When molecular hydrogen was used, the reactions were endothermic. A gas phase reaction had a reaction energy of about 100 kJ mol −1, whereas for reactions between adsorbed CuCl and gaseous H 2, this value decreased to between 32 and 64 kJ mol −1 depending on reaction pathway. This was slightly lower than for surface reactions between CuCl and hydrogen where the reaction energies varied between 53 and 88 kJ mol −1.
Published Version
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