Adsorption mechanism of 3-(1,4-disubstituted-1,2,3-triazolyl) uridine nucleosides against the corrosion of mild steel in HCl

To date, the corrosion of metal surfaces is one of challenging problems in the modern business (technology and industrial applications). So, corrosion control of metal at different stage of application is necessary. To avoid this problem, organic and inorganic corrosion inhibitors are widely used. F...

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Veröffentlicht in:Materials chemistry and physics 2021-08, Vol.268, p.124742, Article 124742
Hauptverfasser: Chafiq, Maryam, Chaouiki, Abdelkarim, Salghi, Rachid, Tachallait, Hamza, Bougrin, Khalid, Ali, Ismat H., Siaj, Mohamed
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container_title Materials chemistry and physics
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Salghi, Rachid
Tachallait, Hamza
Bougrin, Khalid
Ali, Ismat H.
Siaj, Mohamed
description To date, the corrosion of metal surfaces is one of challenging problems in the modern business (technology and industrial applications). So, corrosion control of metal at different stage of application is necessary. To avoid this problem, organic and inorganic corrosion inhibitors are widely used. For this purpose, the present study deals with the corrosion inhibition assessment of novel uridine- (Murmu et al., 2020; Dehghani et al., 2020; Li et al., 2020) [1,2,3]triazole nucleosides as green corrosion inhibitors, namely 2-(acetoxymethyl)-6-(4-((3-(3,4-diacetoxy-5-(acetoxymethyl)tetrahydrofuran-2-yl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)methyl)-1H-1,2,3-triazol-1-yl)tetrahydro-2H-pyran-3,4,5-triyl triacetate (TPTAc) and 2-(acetoxymethyl)-5-(3-((1-(3,4-diacetoxy-5-(acetoxymethyl)tetrahydrofuran-2-yl)-1H-1,2,3-triazol-4-yl)methyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3,4-diyl diacetate (TPDAc). After synthesis and characterization procedure, the corrosion inhibition performances of these compounds against the corrosion of mild steel (MS) are studied using both experimental and theoretical exploration. The effect and inhibition action of these inhibitors on the electrochemical behavior of MS corrosion was evaluated experimentally via electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), and weight loss techniques. In addition, theoretical calculations are made to analyze adsorption properties and characteristics of synthesized molecules on MS surface. The results obtained from all electrochemical experiments confirmed that the inhibitors understudy exhibited high inhibition performances thanks to their adsorption capacity on MS surface. EIS data indicated that TPTAc is quite effective at 5 × 10−3 M than TPDAc at the same concentration. PDP results revealed that the studied molecules acted as mixed-type inhibitors and they had a strong influence on the protective layer formed. The corrosion rate (CR) values considerably fall down from 1.135 mg cm−2 h−1 to 0.090 and 0.158 mg cm−2 h−1 at 5 × 10−3 M of TPTAC and TPDAc, respectively. Moreover, the effect of KI ions was also evaluated, and the results suggest that the presence of iodide ions has significantly improved the inhibition performances (97% for TPTAc and 90% for TPDAc at 5 × 10−3 M). Also, the calculated values of Gibb's free energy ( ΔGads0) are −33.61 kJ/mol and −34.33 kJ/mol for TPTAC and TPDAc, respectively; lying between −21 and −40 kJ/mol, confirming
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So, corrosion control of metal at different stage of application is necessary. To avoid this problem, organic and inorganic corrosion inhibitors are widely used. For this purpose, the present study deals with the corrosion inhibition assessment of novel uridine- (Murmu et al., 2020; Dehghani et al., 2020; Li et al., 2020) [1,2,3]triazole nucleosides as green corrosion inhibitors, namely 2-(acetoxymethyl)-6-(4-((3-(3,4-diacetoxy-5-(acetoxymethyl)tetrahydrofuran-2-yl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)methyl)-1H-1,2,3-triazol-1-yl)tetrahydro-2H-pyran-3,4,5-triyl triacetate (TPTAc) and 2-(acetoxymethyl)-5-(3-((1-(3,4-diacetoxy-5-(acetoxymethyl)tetrahydrofuran-2-yl)-1H-1,2,3-triazol-4-yl)methyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3,4-diyl diacetate (TPDAc). After synthesis and characterization procedure, the corrosion inhibition performances of these compounds against the corrosion of mild steel (MS) are studied using both experimental and theoretical exploration. The effect and inhibition action of these inhibitors on the electrochemical behavior of MS corrosion was evaluated experimentally via electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), and weight loss techniques. In addition, theoretical calculations are made to analyze adsorption properties and characteristics of synthesized molecules on MS surface. The results obtained from all electrochemical experiments confirmed that the inhibitors understudy exhibited high inhibition performances thanks to their adsorption capacity on MS surface. EIS data indicated that TPTAc is quite effective at 5 × 10−3 M than TPDAc at the same concentration. PDP results revealed that the studied molecules acted as mixed-type inhibitors and they had a strong influence on the protective layer formed. The corrosion rate (CR) values considerably fall down from 1.135 mg cm−2 h−1 to 0.090 and 0.158 mg cm−2 h−1 at 5 × 10−3 M of TPTAC and TPDAc, respectively. Moreover, the effect of KI ions was also evaluated, and the results suggest that the presence of iodide ions has significantly improved the inhibition performances (97% for TPTAc and 90% for TPDAc at 5 × 10−3 M). Also, the calculated values of Gibb's free energy ( ΔGads0) are −33.61 kJ/mol and −34.33 kJ/mol for TPTAC and TPDAc, respectively; lying between −21 and −40 kJ/mol, confirming both physisorption as well as chemisorption interactions. In addition, results indicated that the inhibition intensity of studied compounds was expected to happen by means of adsorption over the MS surface which obeys the Langmuir's adsorption isotherm. The surface characterizations confirmed previous findings and contributed additional evidence on the morphological changes of MS surface during corrosion. The anti-corrosive and adsorption properties of studied compounds were detailed by DFT and molecular dynamics (MD) simulations. The results of theoretical calculations demonstrate strong and consistent agreement with experimental outcomes. [Display omitted] •The tested uridine- [1–3]triazole nucleosides have a good inhibition performance.•TPTAc provides greater inhibition efficiency than TPDAc as proven by both theoretical and experiments.•The addition of iodide ions has significantly improved the inhibition efficiency.•Adsorption of TPTAc and TPDAc compounds followed Langmuir isotherm model.•We correlate theoretical observations with experimental results.</description><identifier>ISSN: 0254-0584</identifier><identifier>EISSN: 1879-3312</identifier><identifier>DOI: 10.1016/j.matchemphys.2021.124742</identifier><language>eng</language><publisher>Lausanne: Elsevier B.V</publisher><subject>1,2,3-Triazole derivatives ; Adsorption ; Chemical synthesis ; Chemisorption ; Corrosion ; Corrosion inhibitor ; Corrosion inhibitors ; Corrosion mechanisms ; Corrosion prevention ; Corrosion rate ; Corrosion tests ; DFT ; Electrochemical analysis ; Electrochemical impedance spectroscopy ; Electrode polarization ; Evaluation ; Free energy ; Industrial applications ; Low carbon steels ; Mathematical analysis ; MD modeling ; Metal surfaces ; Mild steel ; Molecular dynamics ; Nucleosides ; SEM ; Surface chemistry ; Surface properties ; Tetrahydrofuran ; Weight loss</subject><ispartof>Materials chemistry and physics, 2021-08, Vol.268, p.124742, Article 124742</ispartof><rights>2021 Elsevier B.V.</rights><rights>Copyright Elsevier BV Aug 1, 2021</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c349t-369c805273a67f50c5a928072ea13c23736899bd92a2c64e6ced7990d5470c163</citedby><cites>FETCH-LOGICAL-c349t-369c805273a67f50c5a928072ea13c23736899bd92a2c64e6ced7990d5470c163</cites><orcidid>0000-0002-4281-3777</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.matchemphys.2021.124742$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids></links><search><creatorcontrib>Chafiq, Maryam</creatorcontrib><creatorcontrib>Chaouiki, Abdelkarim</creatorcontrib><creatorcontrib>Salghi, Rachid</creatorcontrib><creatorcontrib>Tachallait, Hamza</creatorcontrib><creatorcontrib>Bougrin, Khalid</creatorcontrib><creatorcontrib>Ali, Ismat H.</creatorcontrib><creatorcontrib>Siaj, Mohamed</creatorcontrib><title>Adsorption mechanism of 3-(1,4-disubstituted-1,2,3-triazolyl) uridine nucleosides against the corrosion of mild steel in HCl</title><title>Materials chemistry and physics</title><description>To date, the corrosion of metal surfaces is one of challenging problems in the modern business (technology and industrial applications). So, corrosion control of metal at different stage of application is necessary. To avoid this problem, organic and inorganic corrosion inhibitors are widely used. For this purpose, the present study deals with the corrosion inhibition assessment of novel uridine- (Murmu et al., 2020; Dehghani et al., 2020; Li et al., 2020) [1,2,3]triazole nucleosides as green corrosion inhibitors, namely 2-(acetoxymethyl)-6-(4-((3-(3,4-diacetoxy-5-(acetoxymethyl)tetrahydrofuran-2-yl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)methyl)-1H-1,2,3-triazol-1-yl)tetrahydro-2H-pyran-3,4,5-triyl triacetate (TPTAc) and 2-(acetoxymethyl)-5-(3-((1-(3,4-diacetoxy-5-(acetoxymethyl)tetrahydrofuran-2-yl)-1H-1,2,3-triazol-4-yl)methyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3,4-diyl diacetate (TPDAc). After synthesis and characterization procedure, the corrosion inhibition performances of these compounds against the corrosion of mild steel (MS) are studied using both experimental and theoretical exploration. The effect and inhibition action of these inhibitors on the electrochemical behavior of MS corrosion was evaluated experimentally via electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), and weight loss techniques. In addition, theoretical calculations are made to analyze adsorption properties and characteristics of synthesized molecules on MS surface. The results obtained from all electrochemical experiments confirmed that the inhibitors understudy exhibited high inhibition performances thanks to their adsorption capacity on MS surface. EIS data indicated that TPTAc is quite effective at 5 × 10−3 M than TPDAc at the same concentration. PDP results revealed that the studied molecules acted as mixed-type inhibitors and they had a strong influence on the protective layer formed. The corrosion rate (CR) values considerably fall down from 1.135 mg cm−2 h−1 to 0.090 and 0.158 mg cm−2 h−1 at 5 × 10−3 M of TPTAC and TPDAc, respectively. Moreover, the effect of KI ions was also evaluated, and the results suggest that the presence of iodide ions has significantly improved the inhibition performances (97% for TPTAc and 90% for TPDAc at 5 × 10−3 M). Also, the calculated values of Gibb's free energy ( ΔGads0) are −33.61 kJ/mol and −34.33 kJ/mol for TPTAC and TPDAc, respectively; lying between −21 and −40 kJ/mol, confirming both physisorption as well as chemisorption interactions. In addition, results indicated that the inhibition intensity of studied compounds was expected to happen by means of adsorption over the MS surface which obeys the Langmuir's adsorption isotherm. The surface characterizations confirmed previous findings and contributed additional evidence on the morphological changes of MS surface during corrosion. The anti-corrosive and adsorption properties of studied compounds were detailed by DFT and molecular dynamics (MD) simulations. The results of theoretical calculations demonstrate strong and consistent agreement with experimental outcomes. [Display omitted] •The tested uridine- [1–3]triazole nucleosides have a good inhibition performance.•TPTAc provides greater inhibition efficiency than TPDAc as proven by both theoretical and experiments.•The addition of iodide ions has significantly improved the inhibition efficiency.•Adsorption of TPTAc and TPDAc compounds followed Langmuir isotherm model.•We correlate theoretical observations with experimental results.</description><subject>1,2,3-Triazole derivatives</subject><subject>Adsorption</subject><subject>Chemical synthesis</subject><subject>Chemisorption</subject><subject>Corrosion</subject><subject>Corrosion inhibitor</subject><subject>Corrosion inhibitors</subject><subject>Corrosion mechanisms</subject><subject>Corrosion prevention</subject><subject>Corrosion rate</subject><subject>Corrosion tests</subject><subject>DFT</subject><subject>Electrochemical analysis</subject><subject>Electrochemical impedance spectroscopy</subject><subject>Electrode polarization</subject><subject>Evaluation</subject><subject>Free energy</subject><subject>Industrial applications</subject><subject>Low carbon steels</subject><subject>Mathematical analysis</subject><subject>MD modeling</subject><subject>Metal surfaces</subject><subject>Mild steel</subject><subject>Molecular dynamics</subject><subject>Nucleosides</subject><subject>SEM</subject><subject>Surface chemistry</subject><subject>Surface properties</subject><subject>Tetrahydrofuran</subject><subject>Weight loss</subject><issn>0254-0584</issn><issn>1879-3312</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNqNkE9rGzEQxUVIIU6a76CQSwqWo38rrY7BtE0h0Et7FrI0jmV2V46kLTj0w1fGPfTY08Dw3m_ePITuGF0xytTjfjW66ncwHnbHsuKUsxXjUkt-gRas14YIwfglWlDeSUK7Xl6h61L2lDLNmFig30-hpHyoMU14BL9zUywjTlssyANbShJimTelxjpXCIQt-VKQmqN7T8Nx-ITnHEOcAE-zHyCVGKBg9-riVCquO8A-5dzWDd6QYxwCLhVgwHHCz-vhI_qwdUOB27_zBv388vnH-pm8fP_6bf30QryQphKhjO9px7VwSm876jtneE81B8eE50IL1RuzCYY77pUE5SFoY2jopKaeKXGD7s_cQ05vM5Rq92nOUztpeadUJ6jsZVOZs8q3yCXD1h5yHF0-WkbtqWy7t_-UbU9l23PZzbs-e6G98StCtsVHmFqQmMFXG1L8D8ofR_2NaQ</recordid><startdate>20210801</startdate><enddate>20210801</enddate><creator>Chafiq, Maryam</creator><creator>Chaouiki, Abdelkarim</creator><creator>Salghi, Rachid</creator><creator>Tachallait, Hamza</creator><creator>Bougrin, Khalid</creator><creator>Ali, Ismat H.</creator><creator>Siaj, Mohamed</creator><general>Elsevier B.V</general><general>Elsevier BV</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0002-4281-3777</orcidid></search><sort><creationdate>20210801</creationdate><title>Adsorption mechanism of 3-(1,4-disubstituted-1,2,3-triazolyl) uridine nucleosides against the corrosion of mild steel in HCl</title><author>Chafiq, Maryam ; Chaouiki, Abdelkarim ; Salghi, Rachid ; Tachallait, Hamza ; Bougrin, Khalid ; Ali, Ismat H. ; Siaj, Mohamed</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c349t-369c805273a67f50c5a928072ea13c23736899bd92a2c64e6ced7990d5470c163</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>1,2,3-Triazole derivatives</topic><topic>Adsorption</topic><topic>Chemical synthesis</topic><topic>Chemisorption</topic><topic>Corrosion</topic><topic>Corrosion inhibitor</topic><topic>Corrosion inhibitors</topic><topic>Corrosion mechanisms</topic><topic>Corrosion prevention</topic><topic>Corrosion rate</topic><topic>Corrosion tests</topic><topic>DFT</topic><topic>Electrochemical analysis</topic><topic>Electrochemical impedance spectroscopy</topic><topic>Electrode polarization</topic><topic>Evaluation</topic><topic>Free energy</topic><topic>Industrial applications</topic><topic>Low carbon steels</topic><topic>Mathematical analysis</topic><topic>MD modeling</topic><topic>Metal surfaces</topic><topic>Mild steel</topic><topic>Molecular dynamics</topic><topic>Nucleosides</topic><topic>SEM</topic><topic>Surface chemistry</topic><topic>Surface properties</topic><topic>Tetrahydrofuran</topic><topic>Weight loss</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Chafiq, Maryam</creatorcontrib><creatorcontrib>Chaouiki, Abdelkarim</creatorcontrib><creatorcontrib>Salghi, Rachid</creatorcontrib><creatorcontrib>Tachallait, Hamza</creatorcontrib><creatorcontrib>Bougrin, Khalid</creatorcontrib><creatorcontrib>Ali, Ismat H.</creatorcontrib><creatorcontrib>Siaj, Mohamed</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Materials chemistry and physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Chafiq, Maryam</au><au>Chaouiki, Abdelkarim</au><au>Salghi, Rachid</au><au>Tachallait, Hamza</au><au>Bougrin, Khalid</au><au>Ali, Ismat H.</au><au>Siaj, Mohamed</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Adsorption mechanism of 3-(1,4-disubstituted-1,2,3-triazolyl) uridine nucleosides against the corrosion of mild steel in HCl</atitle><jtitle>Materials chemistry and physics</jtitle><date>2021-08-01</date><risdate>2021</risdate><volume>268</volume><spage>124742</spage><pages>124742-</pages><artnum>124742</artnum><issn>0254-0584</issn><eissn>1879-3312</eissn><abstract>To date, the corrosion of metal surfaces is one of challenging problems in the modern business (technology and industrial applications). So, corrosion control of metal at different stage of application is necessary. To avoid this problem, organic and inorganic corrosion inhibitors are widely used. For this purpose, the present study deals with the corrosion inhibition assessment of novel uridine- (Murmu et al., 2020; Dehghani et al., 2020; Li et al., 2020) [1,2,3]triazole nucleosides as green corrosion inhibitors, namely 2-(acetoxymethyl)-6-(4-((3-(3,4-diacetoxy-5-(acetoxymethyl)tetrahydrofuran-2-yl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)methyl)-1H-1,2,3-triazol-1-yl)tetrahydro-2H-pyran-3,4,5-triyl triacetate (TPTAc) and 2-(acetoxymethyl)-5-(3-((1-(3,4-diacetoxy-5-(acetoxymethyl)tetrahydrofuran-2-yl)-1H-1,2,3-triazol-4-yl)methyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3,4-diyl diacetate (TPDAc). After synthesis and characterization procedure, the corrosion inhibition performances of these compounds against the corrosion of mild steel (MS) are studied using both experimental and theoretical exploration. The effect and inhibition action of these inhibitors on the electrochemical behavior of MS corrosion was evaluated experimentally via electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), and weight loss techniques. In addition, theoretical calculations are made to analyze adsorption properties and characteristics of synthesized molecules on MS surface. The results obtained from all electrochemical experiments confirmed that the inhibitors understudy exhibited high inhibition performances thanks to their adsorption capacity on MS surface. EIS data indicated that TPTAc is quite effective at 5 × 10−3 M than TPDAc at the same concentration. PDP results revealed that the studied molecules acted as mixed-type inhibitors and they had a strong influence on the protective layer formed. The corrosion rate (CR) values considerably fall down from 1.135 mg cm−2 h−1 to 0.090 and 0.158 mg cm−2 h−1 at 5 × 10−3 M of TPTAC and TPDAc, respectively. Moreover, the effect of KI ions was also evaluated, and the results suggest that the presence of iodide ions has significantly improved the inhibition performances (97% for TPTAc and 90% for TPDAc at 5 × 10−3 M). Also, the calculated values of Gibb's free energy ( ΔGads0) are −33.61 kJ/mol and −34.33 kJ/mol for TPTAC and TPDAc, respectively; lying between −21 and −40 kJ/mol, confirming both physisorption as well as chemisorption interactions. In addition, results indicated that the inhibition intensity of studied compounds was expected to happen by means of adsorption over the MS surface which obeys the Langmuir's adsorption isotherm. The surface characterizations confirmed previous findings and contributed additional evidence on the morphological changes of MS surface during corrosion. The anti-corrosive and adsorption properties of studied compounds were detailed by DFT and molecular dynamics (MD) simulations. The results of theoretical calculations demonstrate strong and consistent agreement with experimental outcomes. [Display omitted] •The tested uridine- [1–3]triazole nucleosides have a good inhibition performance.•TPTAc provides greater inhibition efficiency than TPDAc as proven by both theoretical and experiments.•The addition of iodide ions has significantly improved the inhibition efficiency.•Adsorption of TPTAc and TPDAc compounds followed Langmuir isotherm model.•We correlate theoretical observations with experimental results.</abstract><cop>Lausanne</cop><pub>Elsevier B.V</pub><doi>10.1016/j.matchemphys.2021.124742</doi><orcidid>https://orcid.org/0000-0002-4281-3777</orcidid></addata></record>
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subjects 1,2,3-Triazole derivatives
Adsorption
Chemical synthesis
Chemisorption
Corrosion
Corrosion inhibitor
Corrosion inhibitors
Corrosion mechanisms
Corrosion prevention
Corrosion rate
Corrosion tests
DFT
Electrochemical analysis
Electrochemical impedance spectroscopy
Electrode polarization
Evaluation
Free energy
Industrial applications
Low carbon steels
Mathematical analysis
MD modeling
Metal surfaces
Mild steel
Molecular dynamics
Nucleosides
SEM
Surface chemistry
Surface properties
Tetrahydrofuran
Weight loss
title Adsorption mechanism of 3-(1,4-disubstituted-1,2,3-triazolyl) uridine nucleosides against the corrosion of mild steel in HCl
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