First-Principle Study of Adsorption and Desorption of Chlorine on Cu(111) Surface: Does Chlorine or Copper Chloride Desorb? Full article
Journal |
The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
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Output data | Year: 2016, Volume: 120, Number: 5, Pages: 2829-2836 Pages count : 8 DOI: 10.1021/acs.jpcc.5b11794 | ||||
Tags | Chlorine compounds; Copper; Desorption | ||||
Authors |
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Affiliations |
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Funding (1)
1 | Russian Foundation for Basic Research | 15-02-99607 |
Abstract:
First-principle density-functional calculations have been applied to study the interaction of molecular chlorine with the (111) plane of copper. Using transition-state search method, we considered the elementary processes (Cl2 dissociation, adsorption, diffusion, association, and desorption) on the chlorinated Cu(111) surface. A systematic study of possible desorption pathways has been carried out for different species (Cl, Cl2, CuCl, CuCl2, and Cu) at various chlorine coverage. As a result, we concluded that chlorine monolayer irrespective of the coverage desorbs in the form of CuCl molecules from step edges.
Cite:
Pavlova T.V.
, Andryushechkin B.V.
, Zhidomirov G.M.
First-Principle Study of Adsorption and Desorption of Chlorine on Cu(111) Surface: Does Chlorine or Copper Chloride Desorb?
The Journal of Physical Chemistry C. 2016. V.120. N5. P.2829-2836. DOI: 10.1021/acs.jpcc.5b11794 WOS Scopus РИНЦ
First-Principle Study of Adsorption and Desorption of Chlorine on Cu(111) Surface: Does Chlorine or Copper Chloride Desorb?
The Journal of Physical Chemistry C. 2016. V.120. N5. P.2829-2836. DOI: 10.1021/acs.jpcc.5b11794 WOS Scopus РИНЦ
Files:
Full text from publisher
Dates:
Submitted: | Dec 2, 2015 |
Accepted: | Jan 11, 2016 |
Published online: | Jan 27, 2016 |
Published print: | Feb 11, 2016 |
Identifiers:
Web of science | WOS:000370210400039 |
Scopus | 2-s2.0-84958044580 |
Elibrary | 26826856 |
Chemical Abstracts | 2016:79334 |
Chemical Abstracts (print) | 164:217700 |
OpenAlex | W2239947795 |