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Atomic layer epitaxy of copper: an ab initio investigation of the CuCl/H2 process II.Reaction energies
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.
1999 (English)In: Applied Surface Science, Vol. 148, 9-16 p.Article in journal (Refereed) Published
Abstract [en]

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.
Keyword [en]
Density Functional calculations, Surface reactions, Copper; Copper(I) chloride, Hydrogen
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-74544DOI: doi:10.1016/S0169-4332(99)00141-5OAI: oai:DiVA.org:uu-74544DiVA: diva2:102454
Available from: 2005-10-11 Created: 2005-10-11 Last updated: 2011-01-14

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Larsson, KarinCarlsson, Jan-Otto

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