Atomic layer epitaxy of copper: an ab initio investigation of the CuCl/H2 process II.Reaction energies

摘要: Reaction energies for different reaction pathways in the CuCl/H2 process occurring gas phase as well on a Cu(111) surface have been calculated using Density Functional Theory. All reactions, solid/vapour interface where gaseous atomic hydrogen was used reducing agent, were highly exothermic with between approximately −200 and −300 kJ mol−1. When molecular used, reactions endothermic. A had energy of about 100 mol−1, whereas adsorbed CuCl H2, this value decreased to 32 64 mol−1 depending pathway. This slightly lower than varied 53 88