Loading…
Detailed DFT/MD simulation, surface analysis and electrochemical computer explorations of aldehyde derivatives for mild steel in 1.0 M HCl
Corrosion prevention in mild steel (MS) is a major issue in the industry. The development of an effective protection strategy is a popular research area. In this work, two molecules, namely methoxy cinnamaldehyde (MCA) and methyl cinnamaldehyde (MeCA) were evaluated as corrosion inhibitors for mild...
Saved in:
| Published in: | Colloids and surfaces. A, Physicochemical and engineering aspects Physicochemical and engineering aspects, 2022-01, Vol.632, p.127822, Article 127822 |
|---|---|
| Main Authors: | , , , , , , |
| Format: | Article |
| Language: | English |
| Subjects: | |
| Citations: | Items that this one cites Items that cite this one |
| Online Access: | Get full text |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| cited_by | cdi_FETCH-LOGICAL-c312t-cea37c0ee2398028cb80dc997f941aa67dc87463cdd1fd06974cbff0996bab063 |
|---|---|
| cites | cdi_FETCH-LOGICAL-c312t-cea37c0ee2398028cb80dc997f941aa67dc87463cdd1fd06974cbff0996bab063 |
| container_end_page | |
| container_issue | |
| container_start_page | 127822 |
| container_title | Colloids and surfaces. A, Physicochemical and engineering aspects |
| container_volume | 632 |
| creator | Lazrak, J. Ech-chihbi, E. El Ibrahimi, B. El Hajjaji, F. Rais, Z. Tachihante, M. Taleb, M. |
| description | Corrosion prevention in mild steel (MS) is a major issue in the industry. The development of an effective protection strategy is a popular research area. In this work, two molecules, namely methoxy cinnamaldehyde (MCA) and methyl cinnamaldehyde (MeCA) were evaluated as corrosion inhibitors for mild steel in 1.0 M HCl solution, providing a strong basis for the development of new inhibitors platform in the field of corrosion. The corrosion inhibition performance of MCA and MeCA has been studied by using weight loss, Impedance Spectroscopy (EIS), Potentiodynamic Polarization (PDP), Scanning Electron Microscopy (SEM), Energy Dispersive X-ray (EDX) analysis, quantum chemical calculations and molecular dynamics (MD) simulation. Results showed that inhibition effectiveness of MCA and MeCA increases with their concentration. Polarization results showed that MCA and MeCA displayed mixed type behaviour. Inhibition efficiencies of MCA and MeCA followed the order: 88% (MCA) |
| doi_str_mv | 10.1016/j.colsurfa.2021.127822 |
| format | article |
| fullrecord | <record><control><sourceid>elsevier_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1016_j_colsurfa_2021_127822</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0927775721016915</els_id><sourcerecordid>S0927775721016915</sourcerecordid><originalsourceid>FETCH-LOGICAL-c312t-cea37c0ee2398028cb80dc997f941aa67dc87463cdd1fd06974cbff0996bab063</originalsourceid><addsrcrecordid>eNqFkEtOwzAQQC0EEuVzBeQDkNR20jjegVp-EohNWVvueCxcOXVlpxU9A5fgLJyMQGHNakYjvafRI-SCs5Iz3oyXJcSQN8mZUjDBSy5kK8QBGfFWVkVdTdQhGTElZCHlRB6Tk5yXjLF6ItWIvM-wNz6gpbPb-fhpRrPvNsH0Pq4u6Y8UkJqVCbvs87BYigGhTxFesfNgAoXYrTc9Jopv6xDTD5ppdNQEi687i9Ri8tvhvsVMXUy088HS3CMG6leUl-zz44neT8MZOXImZDz_nafk5fZmPr0vHp_vHqbXjwVUXPQFoKkkMERRqZaJFhYts6CUdKrmxjTSQivrpgJrubOsUbKGhXNMqWZhFqypTkmz90KKOSd0ep18Z9JOc6a_k-ql_kuqv5PqfdIBvNqDOHy39Zh0Bo8rQOvTEEXb6P9TfAHPHYah</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Detailed DFT/MD simulation, surface analysis and electrochemical computer explorations of aldehyde derivatives for mild steel in 1.0 M HCl</title><source>ScienceDirect Freedom Collection</source><creator>Lazrak, J. ; Ech-chihbi, E. ; El Ibrahimi, B. ; El Hajjaji, F. ; Rais, Z. ; Tachihante, M. ; Taleb, M.</creator><creatorcontrib>Lazrak, J. ; Ech-chihbi, E. ; El Ibrahimi, B. ; El Hajjaji, F. ; Rais, Z. ; Tachihante, M. ; Taleb, M.</creatorcontrib><description>Corrosion prevention in mild steel (MS) is a major issue in the industry. The development of an effective protection strategy is a popular research area. In this work, two molecules, namely methoxy cinnamaldehyde (MCA) and methyl cinnamaldehyde (MeCA) were evaluated as corrosion inhibitors for mild steel in 1.0 M HCl solution, providing a strong basis for the development of new inhibitors platform in the field of corrosion. The corrosion inhibition performance of MCA and MeCA has been studied by using weight loss, Impedance Spectroscopy (EIS), Potentiodynamic Polarization (PDP), Scanning Electron Microscopy (SEM), Energy Dispersive X-ray (EDX) analysis, quantum chemical calculations and molecular dynamics (MD) simulation. Results showed that inhibition effectiveness of MCA and MeCA increases with their concentration. Polarization results showed that MCA and MeCA displayed mixed type behaviour. Inhibition efficiencies of MCA and MeCA followed the order: 88% (MCA) < 74% (MeCA). MeCA and MCA inhibit corrosion by adsorbing on MS surface and their adsorption mode followed Langmuir adsorption isotherm via physico-chemical adsorption. SEM/EDX observations of the electrode surface confirm the formation of a film on the metal surface. Theoretical calculations obtained from DFT and Molecular Dynamics (MD) simulation were used to investigate the correlation between the molecular structure of inhibitors and their corrosion inhibition performances, which agree well with the experimental results.
[Display omitted]
•Aldehyde-based corrosion inhibitors were investigated using chemical, electrochemical, DFT and molecular dynamics.•MCA and MeCA could effectively block the acids attack by chemisorption on the mild steel surface.•Adsorption of the examined compounds on metallic surface was reinforced with SEM-EDX analysis and UV-visible studies.•DFT and MD simulation outcomes ensured the adsorption mechanism based on donor-acceptor behavior to/from Fe atom surface.•There is a good correlation between computational and experimental findings.</description><identifier>ISSN: 0927-7757</identifier><identifier>EISSN: 1873-4359</identifier><identifier>DOI: 10.1016/j.colsurfa.2021.127822</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Adsorption ; Aldehyde derivatives ; Corrosion resistance ; Protective film ; Surface morphology</subject><ispartof>Colloids and surfaces. A, Physicochemical and engineering aspects, 2022-01, Vol.632, p.127822, Article 127822</ispartof><rights>2021 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c312t-cea37c0ee2398028cb80dc997f941aa67dc87463cdd1fd06974cbff0996bab063</citedby><cites>FETCH-LOGICAL-c312t-cea37c0ee2398028cb80dc997f941aa67dc87463cdd1fd06974cbff0996bab063</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids></links><search><creatorcontrib>Lazrak, J.</creatorcontrib><creatorcontrib>Ech-chihbi, E.</creatorcontrib><creatorcontrib>El Ibrahimi, B.</creatorcontrib><creatorcontrib>El Hajjaji, F.</creatorcontrib><creatorcontrib>Rais, Z.</creatorcontrib><creatorcontrib>Tachihante, M.</creatorcontrib><creatorcontrib>Taleb, M.</creatorcontrib><title>Detailed DFT/MD simulation, surface analysis and electrochemical computer explorations of aldehyde derivatives for mild steel in 1.0 M HCl</title><title>Colloids and surfaces. A, Physicochemical and engineering aspects</title><description>Corrosion prevention in mild steel (MS) is a major issue in the industry. The development of an effective protection strategy is a popular research area. In this work, two molecules, namely methoxy cinnamaldehyde (MCA) and methyl cinnamaldehyde (MeCA) were evaluated as corrosion inhibitors for mild steel in 1.0 M HCl solution, providing a strong basis for the development of new inhibitors platform in the field of corrosion. The corrosion inhibition performance of MCA and MeCA has been studied by using weight loss, Impedance Spectroscopy (EIS), Potentiodynamic Polarization (PDP), Scanning Electron Microscopy (SEM), Energy Dispersive X-ray (EDX) analysis, quantum chemical calculations and molecular dynamics (MD) simulation. Results showed that inhibition effectiveness of MCA and MeCA increases with their concentration. Polarization results showed that MCA and MeCA displayed mixed type behaviour. Inhibition efficiencies of MCA and MeCA followed the order: 88% (MCA) < 74% (MeCA). MeCA and MCA inhibit corrosion by adsorbing on MS surface and their adsorption mode followed Langmuir adsorption isotherm via physico-chemical adsorption. SEM/EDX observations of the electrode surface confirm the formation of a film on the metal surface. Theoretical calculations obtained from DFT and Molecular Dynamics (MD) simulation were used to investigate the correlation between the molecular structure of inhibitors and their corrosion inhibition performances, which agree well with the experimental results.
[Display omitted]
•Aldehyde-based corrosion inhibitors were investigated using chemical, electrochemical, DFT and molecular dynamics.•MCA and MeCA could effectively block the acids attack by chemisorption on the mild steel surface.•Adsorption of the examined compounds on metallic surface was reinforced with SEM-EDX analysis and UV-visible studies.•DFT and MD simulation outcomes ensured the adsorption mechanism based on donor-acceptor behavior to/from Fe atom surface.•There is a good correlation between computational and experimental findings.</description><subject>Adsorption</subject><subject>Aldehyde derivatives</subject><subject>Corrosion resistance</subject><subject>Protective film</subject><subject>Surface morphology</subject><issn>0927-7757</issn><issn>1873-4359</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNqFkEtOwzAQQC0EEuVzBeQDkNR20jjegVp-EohNWVvueCxcOXVlpxU9A5fgLJyMQGHNakYjvafRI-SCs5Iz3oyXJcSQN8mZUjDBSy5kK8QBGfFWVkVdTdQhGTElZCHlRB6Tk5yXjLF6ItWIvM-wNz6gpbPb-fhpRrPvNsH0Pq4u6Y8UkJqVCbvs87BYigGhTxFesfNgAoXYrTc9Jopv6xDTD5ppdNQEi687i9Ri8tvhvsVMXUy088HS3CMG6leUl-zz44neT8MZOXImZDz_nafk5fZmPr0vHp_vHqbXjwVUXPQFoKkkMERRqZaJFhYts6CUdKrmxjTSQivrpgJrubOsUbKGhXNMqWZhFqypTkmz90KKOSd0ep18Z9JOc6a_k-ql_kuqv5PqfdIBvNqDOHy39Zh0Bo8rQOvTEEXb6P9TfAHPHYah</recordid><startdate>20220102</startdate><enddate>20220102</enddate><creator>Lazrak, J.</creator><creator>Ech-chihbi, E.</creator><creator>El Ibrahimi, B.</creator><creator>El Hajjaji, F.</creator><creator>Rais, Z.</creator><creator>Tachihante, M.</creator><creator>Taleb, M.</creator><general>Elsevier B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20220102</creationdate><title>Detailed DFT/MD simulation, surface analysis and electrochemical computer explorations of aldehyde derivatives for mild steel in 1.0 M HCl</title><author>Lazrak, J. ; Ech-chihbi, E. ; El Ibrahimi, B. ; El Hajjaji, F. ; Rais, Z. ; Tachihante, M. ; Taleb, M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c312t-cea37c0ee2398028cb80dc997f941aa67dc87463cdd1fd06974cbff0996bab063</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Adsorption</topic><topic>Aldehyde derivatives</topic><topic>Corrosion resistance</topic><topic>Protective film</topic><topic>Surface morphology</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lazrak, J.</creatorcontrib><creatorcontrib>Ech-chihbi, E.</creatorcontrib><creatorcontrib>El Ibrahimi, B.</creatorcontrib><creatorcontrib>El Hajjaji, F.</creatorcontrib><creatorcontrib>Rais, Z.</creatorcontrib><creatorcontrib>Tachihante, M.</creatorcontrib><creatorcontrib>Taleb, M.</creatorcontrib><collection>CrossRef</collection><jtitle>Colloids and surfaces. A, Physicochemical and engineering aspects</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lazrak, J.</au><au>Ech-chihbi, E.</au><au>El Ibrahimi, B.</au><au>El Hajjaji, F.</au><au>Rais, Z.</au><au>Tachihante, M.</au><au>Taleb, M.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Detailed DFT/MD simulation, surface analysis and electrochemical computer explorations of aldehyde derivatives for mild steel in 1.0 M HCl</atitle><jtitle>Colloids and surfaces. A, Physicochemical and engineering aspects</jtitle><date>2022-01-02</date><risdate>2022</risdate><volume>632</volume><spage>127822</spage><pages>127822-</pages><artnum>127822</artnum><issn>0927-7757</issn><eissn>1873-4359</eissn><abstract>Corrosion prevention in mild steel (MS) is a major issue in the industry. The development of an effective protection strategy is a popular research area. In this work, two molecules, namely methoxy cinnamaldehyde (MCA) and methyl cinnamaldehyde (MeCA) were evaluated as corrosion inhibitors for mild steel in 1.0 M HCl solution, providing a strong basis for the development of new inhibitors platform in the field of corrosion. The corrosion inhibition performance of MCA and MeCA has been studied by using weight loss, Impedance Spectroscopy (EIS), Potentiodynamic Polarization (PDP), Scanning Electron Microscopy (SEM), Energy Dispersive X-ray (EDX) analysis, quantum chemical calculations and molecular dynamics (MD) simulation. Results showed that inhibition effectiveness of MCA and MeCA increases with their concentration. Polarization results showed that MCA and MeCA displayed mixed type behaviour. Inhibition efficiencies of MCA and MeCA followed the order: 88% (MCA) < 74% (MeCA). MeCA and MCA inhibit corrosion by adsorbing on MS surface and their adsorption mode followed Langmuir adsorption isotherm via physico-chemical adsorption. SEM/EDX observations of the electrode surface confirm the formation of a film on the metal surface. Theoretical calculations obtained from DFT and Molecular Dynamics (MD) simulation were used to investigate the correlation between the molecular structure of inhibitors and their corrosion inhibition performances, which agree well with the experimental results.
[Display omitted]
•Aldehyde-based corrosion inhibitors were investigated using chemical, electrochemical, DFT and molecular dynamics.•MCA and MeCA could effectively block the acids attack by chemisorption on the mild steel surface.•Adsorption of the examined compounds on metallic surface was reinforced with SEM-EDX analysis and UV-visible studies.•DFT and MD simulation outcomes ensured the adsorption mechanism based on donor-acceptor behavior to/from Fe atom surface.•There is a good correlation between computational and experimental findings.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.colsurfa.2021.127822</doi></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0927-7757 |
| ispartof | Colloids and surfaces. A, Physicochemical and engineering aspects, 2022-01, Vol.632, p.127822, Article 127822 |
| issn | 0927-7757 1873-4359 |
| language | eng |
| recordid | cdi_crossref_primary_10_1016_j_colsurfa_2021_127822 |
| source | ScienceDirect Freedom Collection |
| subjects | Adsorption Aldehyde derivatives Corrosion resistance Protective film Surface morphology |
| title | Detailed DFT/MD simulation, surface analysis and electrochemical computer explorations of aldehyde derivatives for mild steel in 1.0 M HCl |
| url | http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-31T23%3A05%3A34IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-elsevier_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Detailed%20DFT/MD%20simulation,%20surface%20analysis%20and%20electrochemical%20computer%20explorations%20of%20aldehyde%20derivatives%20for%20mild%20steel%20in%201.0%C2%A0M%20HCl&rft.jtitle=Colloids%20and%20surfaces.%20A,%20Physicochemical%20and%20engineering%20aspects&rft.au=Lazrak,%20J.&rft.date=2022-01-02&rft.volume=632&rft.spage=127822&rft.pages=127822-&rft.artnum=127822&rft.issn=0927-7757&rft.eissn=1873-4359&rft_id=info:doi/10.1016/j.colsurfa.2021.127822&rft_dat=%3Celsevier_cross%3ES0927775721016915%3C/elsevier_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c312t-cea37c0ee2398028cb80dc997f941aa67dc87463cdd1fd06974cbff0996bab063%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true |