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Atomic layer epitaxy of copper: an ab initio investigation of the CuCl/H2 process III . Reaction barriers
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. oorganisk kemi.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. oorganisk kemi.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. oorganisk kemi.
2000 (English)In: Applied Surface Science, Vol. 157, no 1-2, 92-100 p.Article in journal (Refereed) Published
Abstract [en]

An ab initio investigation of the energy barriers for hydrogen reduction of CuCl on copper(111) surfaces, as well as in the gas phase, has been performed in the present investigation. It is concluded that the elimination of chlorine from CuCl by the addition of H2 proceeds via surface reactions between hydrogen and CuCl both adsorbed on Cu(111). The activation energy for the reaction between CuCl (adsorbed on a threefold site) and H (adsorbed on an adjacent on-top site) is only 53 kJ mol−1, i.e., almost identical to the reaction energy for this surface process. However, the CuCl+H surface reaction should presumably start with both species adsorbed in their preferred threefold sites. By assuming that H diffusion from threefold to top is not hindered by any barrier, the barrier energy for the most possible surface reaction is estimated to become 83 kJ mol−1. This value is in close correspondence to the experimental value of 85 kJ mol−1 that has been previously reported.

Place, publisher, year, edition, pages
2000. Vol. 157, no 1-2, 92-100 p.
Keyword [en]
Reaction barriers, Cu(111)-surfaces, Copper(I)chloride, Surface reactions, Density functional calculations
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-74545DOI: doi:10.1016/S0169-4332(99)00519-XOAI: oai:DiVA.org:uu-74545DiVA: diva2:102455
Available from: 2005-10-10 Created: 2005-10-10 Last updated: 2011-01-14

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Larsson, KarinCarlsson, Jan-Otto

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