Atomic layer epitaxy of copper: an ab initio investigation of the CuCl/H2 process II.Reaction energies
1999 (English)In: Applied Surface Science, Vol. 148, 9-16 p.Article in journal (Refereed) Published
Reaction energies for different reaction pathways in the CuCl/H2 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 H2, 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.
Place, publisher, year, edition, pages
1999. Vol. 148, 9-16 p.
Density Functional calculations, Surface reactions, Copper; Copper(I) chloride, Hydrogen
IdentifiersURN: urn:nbn:se:uu:diva-74544DOI: doi:10.1016/S0169-4332(99)00141-5OAI: oai:DiVA.org:uu-74544DiVA: diva2:102454