Towards rational design of organic copper corrosion inhibitors: High-throughput computational evaluation of standard adsorption Gibbs energy
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F24%3A10254069" target="_blank" >RIV/61989100:27740/24:10254069 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0010938X23008260?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0010938X23008260?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.corsci.2023.111783" target="_blank" >10.1016/j.corsci.2023.111783</a>
Alternative languages
Result language
angličtina
Original language name
Towards rational design of organic copper corrosion inhibitors: High-throughput computational evaluation of standard adsorption Gibbs energy
Original language description
A high-throughput computational framework is established for automatic computation of standard adsorption Gibbs energies of organic corrosion inhibitors. 272 adsorption energies of 17 corrosion inhibitors on Cu(111) surface were determined. A correlation between adsorption energies and changed Cu-d band centers induced by molecular adsorption is established. Standard adsorption Gibbs energies were derived based on additional thermodynamical and solvation correction. Standard adsorption Gibbs energy cannot be directly correlated with the inhibition efficiency. While some of corrosion inhibitors show a linear correlation between standard adsorption Gibbs energies and inhibition efficiencies, the rest do not due to their orientation-dependent adsorption mechanisms.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
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Continuities
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Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Corrosion Science
ISSN
0010-938X
e-ISSN
1879-0496
Volume of the periodical
227
Issue of the periodical within the volume
February
Country of publishing house
US - UNITED STATES
Number of pages
13
Pages from-to
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UT code for WoS article
001149600500001
EID of the result in the Scopus database
2-s2.0-85181704861