Towards rational design of organic copper corrosion inhibitors: High-throughput computational evaluation of standard adsorption Gibbs energy

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Towards rational design of organic copper corrosion inhibitors: High-throughput computational evaluation of standard adsorption Gibbs energy

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Towards rational design of organic copper corrosion inhibitors: High-throughput computational evaluation of standard adsorption Gibbs energy

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

—

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Corrosion Science

ISSN

0010-938X

e-ISSN

1879-0496

Svazek periodika

227

Číslo periodika v rámci svazku

February

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

—

Kód UT WoS článku

001149600500001

EID výsledku v databázi Scopus

2-s2.0-85181704861