Experimental and theoretical investigations of benzoic acid derivatives as corrosion inhibitors for AISI 316 stainless steel in hydrochloric acid medium: DFT and Monte Carlo simulations on the Fe (110) surface
The inhibition efficiency of benzoic acid ( C1 ), para -hydroxybenzoic acid ( C2 ), and 3,4-dihydroxybenzoic acid ( C3 ) towards enhancing the corrosion resistance of austenitic AISI 316 stainless steel (SS) has been evaluated in 0.5 M HCl using weight loss (WL), open circuit potential (OCP), potent...
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| creator | Alahiane, Mustapha Oukhrib, Rachid Albrimi, Youssef Ait Oualid, Hicham Abou Bourzi, Hassan Akbour, Rachid Ait Assabbane, Ali Nahlé, Ayssar Hamdani, Mohamed |
| description | The inhibition efficiency of benzoic acid (
C1
),
para
-hydroxybenzoic acid (
C2
), and 3,4-dihydroxybenzoic acid (
C3
) towards enhancing the corrosion resistance of austenitic AISI 316 stainless steel (SS) has been evaluated in 0.5 M HCl using weight loss (WL), open circuit potential (OCP), potentiodynamic polarization method, electrochemical impedance spectroscopy (EIS), and scanning electron microscopy (SEM) analysis. The results obtained from the different experimental techniques were consistent and showed that the inhibition efficiency of these inhibitors increased with the increase in concentration in this order
C3
>
C2
>
C1
. In addition, the results of the weight loss measurements showed that these inhibitors followed the Villamil isotherm. Quantum chemical calculations and Monte Carlo simulations have also been used for further insight into the adsorption mechanism of the inhibitor molecules on Fe (110). The quantum chemical parameters have been calculated by density functional theory (DFT) at the B3LYP level of theory with 6-31G+(2d,p) and 6-31G++(2d,p) basis sets in gas and aqueous phase. Parameters such as the lowest unoccupied (
E
LUMO
) and highest occupied (
E
HOMO
) molecular orbital energies, energy gap (Δ
E
), chemical hardness (
η
), softness (
σ
), electronegativity (
χ
), electrophilicity (
ω
), and nucleophilicity (
) were calculated and showed the anti-corrosive properties of
C1
,
C2
and
C3
. Moreover, theoretical vibrational spectra were calculated to exhibit the functional hydroxyl groups (OH) in the studied compounds. In agreement with the experimental data, the theoretical results showed that the order of inhibition efficiency was
C3
>
C2
>
C1
.
The corrosion inhibition efficiencies of benzoic acid (
C1
), para-hydroxybenzoic acid (
C2
), and 3,4-dihydroxybenzoic acid (
C3
) have been evaluated in 0.5 M HCl toward protecting AISI 316 stainless steel (SS). |
| doi_str_mv | 10.1039/d0ra06742c |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_pubme</sourceid><recordid>TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_9057760</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2459973935</sourcerecordid><originalsourceid>FETCH-LOGICAL-c428t-ca5588984bb7fd7a04caf5e0bffbccd15ecd545cd3f9028b949c49316bb88fb63</originalsourceid><addsrcrecordid>eNpdkk1vEzEQhlcIRKvSC3eQJS4FKeCPtXfNASlKG4hUhATlbPmz62rXDvZuRPmX_COcpgkFXzzWPPPqnfFU1XME3yJI-DsDk4SsqbF-VB1jWLMZhow_fhAfVac538ByGEWYoafVEaEUcYzhcfX74ufaJj_YMMoeyGDA2NmY7Oh1efuwsXn013L0MWQQHVA2_IpeA6m9AaZUbkquQEBmoGNKMRey1HVe-TGmDFxMYL76tgIEMZBH6UNvcy6RtVt90N2aFHXXx7RXHazx0_AenC-v7gx9jmG0YCFTH0H2w9Tv3YStV7C04Awh-BrkKTmp7bPqiZN9tqf390n1fXlxtfg0u_zycbWYX850jdtxpiWlbcvbWqnGmUbCWktHLVTOKa0NolYbWlNtiOMQt4rXXNe8NKFU2zrFyEn1Yae7nlSxrMsEk-zFugxTplsRpRf_ZoLvxHXcCA5p0zBYBM7uBVL8MZU5i8FnbfteBhunLDBjCLaENLSgr_5Db-KUQmlP4Jpy3hBOttSbHaXLN-Rk3cEMgmK7LOIcfp3fLcuiwC8f2j-g-9UowIsdkLI-ZP9uG_kDvkPIRw</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2459973935</pqid></control><display><type>article</type><title>Experimental and theoretical investigations of benzoic acid derivatives as corrosion inhibitors for AISI 316 stainless steel in hydrochloric acid medium: DFT and Monte Carlo simulations on the Fe (110) surface</title><source>DOAJ Directory of Open Access Journals</source><source>EZB-FREE-00999 freely available EZB journals</source><source>PubMed Central</source><source>PubMed Central Open Access</source><creator>Alahiane, Mustapha ; Oukhrib, Rachid ; Albrimi, Youssef Ait ; Oualid, Hicham Abou ; Bourzi, Hassan ; Akbour, Rachid Ait ; Assabbane, Ali ; Nahlé, Ayssar ; Hamdani, Mohamed</creator><creatorcontrib>Alahiane, Mustapha ; Oukhrib, Rachid ; Albrimi, Youssef Ait ; Oualid, Hicham Abou ; Bourzi, Hassan ; Akbour, Rachid Ait ; Assabbane, Ali ; Nahlé, Ayssar ; Hamdani, Mohamed</creatorcontrib><description>The inhibition efficiency of benzoic acid (
C1
),
para
-hydroxybenzoic acid (
C2
), and 3,4-dihydroxybenzoic acid (
C3
) towards enhancing the corrosion resistance of austenitic AISI 316 stainless steel (SS) has been evaluated in 0.5 M HCl using weight loss (WL), open circuit potential (OCP), potentiodynamic polarization method, electrochemical impedance spectroscopy (EIS), and scanning electron microscopy (SEM) analysis. The results obtained from the different experimental techniques were consistent and showed that the inhibition efficiency of these inhibitors increased with the increase in concentration in this order
C3
>
C2
>
C1
. In addition, the results of the weight loss measurements showed that these inhibitors followed the Villamil isotherm. Quantum chemical calculations and Monte Carlo simulations have also been used for further insight into the adsorption mechanism of the inhibitor molecules on Fe (110). The quantum chemical parameters have been calculated by density functional theory (DFT) at the B3LYP level of theory with 6-31G+(2d,p) and 6-31G++(2d,p) basis sets in gas and aqueous phase. Parameters such as the lowest unoccupied (
E
LUMO
) and highest occupied (
E
HOMO
) molecular orbital energies, energy gap (Δ
E
), chemical hardness (
η
), softness (
σ
), electronegativity (
χ
), electrophilicity (
ω
), and nucleophilicity (
) were calculated and showed the anti-corrosive properties of
C1
,
C2
and
C3
. Moreover, theoretical vibrational spectra were calculated to exhibit the functional hydroxyl groups (OH) in the studied compounds. In agreement with the experimental data, the theoretical results showed that the order of inhibition efficiency was
C3
>
C2
>
C1
.
The corrosion inhibition efficiencies of benzoic acid (
C1
), para-hydroxybenzoic acid (
C2
), and 3,4-dihydroxybenzoic acid (
C3
) have been evaluated in 0.5 M HCl toward protecting AISI 316 stainless steel (SS).</description><identifier>ISSN: 2046-2069</identifier><identifier>EISSN: 2046-2069</identifier><identifier>DOI: 10.1039/d0ra06742c</identifier><identifier>PMID: 35519220</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Austenitic stainless steels ; Benzoic acid ; Chemistry ; Corrosion inhibitors ; Corrosion resistance ; Corrosion resistant steels ; Density functional theory ; Dihydroxybenzoic acid ; Efficiency ; Electrochemical impedance spectroscopy ; Electronegativity ; Energy gap ; Hydrochloric acid ; Hydroxyl groups ; Mathematical analysis ; Molecular orbitals ; Open circuit voltage ; Parameters ; Quantum chemistry ; Softness ; Spectrum analysis ; Stainless steel ; Vibrational spectra ; Weight loss measurement</subject><ispartof>RSC advances, 2020-11, Vol.1 (67), p.41137-41153</ispartof><rights>This journal is © The Royal Society of Chemistry.</rights><rights>Copyright Royal Society of Chemistry 2020</rights><rights>This journal is © The Royal Society of Chemistry 2020 The Royal Society of Chemistry</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c428t-ca5588984bb7fd7a04caf5e0bffbccd15ecd545cd3f9028b949c49316bb88fb63</citedby><cites>FETCH-LOGICAL-c428t-ca5588984bb7fd7a04caf5e0bffbccd15ecd545cd3f9028b949c49316bb88fb63</cites><orcidid>0000-0001-7952-7507 ; 0000-0001-6081-5832 ; 0000-0002-5693-7762</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC9057760/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC9057760/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,723,776,780,860,881,27901,27902,53766,53768</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/35519220$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Alahiane, Mustapha</creatorcontrib><creatorcontrib>Oukhrib, Rachid</creatorcontrib><creatorcontrib>Albrimi, Youssef Ait</creatorcontrib><creatorcontrib>Oualid, Hicham Abou</creatorcontrib><creatorcontrib>Bourzi, Hassan</creatorcontrib><creatorcontrib>Akbour, Rachid Ait</creatorcontrib><creatorcontrib>Assabbane, Ali</creatorcontrib><creatorcontrib>Nahlé, Ayssar</creatorcontrib><creatorcontrib>Hamdani, Mohamed</creatorcontrib><title>Experimental and theoretical investigations of benzoic acid derivatives as corrosion inhibitors for AISI 316 stainless steel in hydrochloric acid medium: DFT and Monte Carlo simulations on the Fe (110) surface</title><title>RSC advances</title><addtitle>RSC Adv</addtitle><description>The inhibition efficiency of benzoic acid (
C1
),
para
-hydroxybenzoic acid (
C2
), and 3,4-dihydroxybenzoic acid (
C3
) towards enhancing the corrosion resistance of austenitic AISI 316 stainless steel (SS) has been evaluated in 0.5 M HCl using weight loss (WL), open circuit potential (OCP), potentiodynamic polarization method, electrochemical impedance spectroscopy (EIS), and scanning electron microscopy (SEM) analysis. The results obtained from the different experimental techniques were consistent and showed that the inhibition efficiency of these inhibitors increased with the increase in concentration in this order
C3
>
C2
>
C1
. In addition, the results of the weight loss measurements showed that these inhibitors followed the Villamil isotherm. Quantum chemical calculations and Monte Carlo simulations have also been used for further insight into the adsorption mechanism of the inhibitor molecules on Fe (110). The quantum chemical parameters have been calculated by density functional theory (DFT) at the B3LYP level of theory with 6-31G+(2d,p) and 6-31G++(2d,p) basis sets in gas and aqueous phase. Parameters such as the lowest unoccupied (
E
LUMO
) and highest occupied (
E
HOMO
) molecular orbital energies, energy gap (Δ
E
), chemical hardness (
η
), softness (
σ
), electronegativity (
χ
), electrophilicity (
ω
), and nucleophilicity (
) were calculated and showed the anti-corrosive properties of
C1
,
C2
and
C3
. Moreover, theoretical vibrational spectra were calculated to exhibit the functional hydroxyl groups (OH) in the studied compounds. In agreement with the experimental data, the theoretical results showed that the order of inhibition efficiency was
C3
>
C2
>
C1
.
The corrosion inhibition efficiencies of benzoic acid (
C1
), para-hydroxybenzoic acid (
C2
), and 3,4-dihydroxybenzoic acid (
C3
) have been evaluated in 0.5 M HCl toward protecting AISI 316 stainless steel (SS).</description><subject>Austenitic stainless steels</subject><subject>Benzoic acid</subject><subject>Chemistry</subject><subject>Corrosion inhibitors</subject><subject>Corrosion resistance</subject><subject>Corrosion resistant steels</subject><subject>Density functional theory</subject><subject>Dihydroxybenzoic acid</subject><subject>Efficiency</subject><subject>Electrochemical impedance spectroscopy</subject><subject>Electronegativity</subject><subject>Energy gap</subject><subject>Hydrochloric acid</subject><subject>Hydroxyl groups</subject><subject>Mathematical analysis</subject><subject>Molecular orbitals</subject><subject>Open circuit voltage</subject><subject>Parameters</subject><subject>Quantum chemistry</subject><subject>Softness</subject><subject>Spectrum analysis</subject><subject>Stainless steel</subject><subject>Vibrational spectra</subject><subject>Weight loss measurement</subject><issn>2046-2069</issn><issn>2046-2069</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNpdkk1vEzEQhlcIRKvSC3eQJS4FKeCPtXfNASlKG4hUhATlbPmz62rXDvZuRPmX_COcpgkFXzzWPPPqnfFU1XME3yJI-DsDk4SsqbF-VB1jWLMZhow_fhAfVac538ByGEWYoafVEaEUcYzhcfX74ufaJj_YMMoeyGDA2NmY7Oh1efuwsXn013L0MWQQHVA2_IpeA6m9AaZUbkquQEBmoGNKMRey1HVe-TGmDFxMYL76tgIEMZBH6UNvcy6RtVt90N2aFHXXx7RXHazx0_AenC-v7gx9jmG0YCFTH0H2w9Tv3YStV7C04Awh-BrkKTmp7bPqiZN9tqf390n1fXlxtfg0u_zycbWYX850jdtxpiWlbcvbWqnGmUbCWktHLVTOKa0NolYbWlNtiOMQt4rXXNe8NKFU2zrFyEn1Yae7nlSxrMsEk-zFugxTplsRpRf_ZoLvxHXcCA5p0zBYBM7uBVL8MZU5i8FnbfteBhunLDBjCLaENLSgr_5Db-KUQmlP4Jpy3hBOttSbHaXLN-Rk3cEMgmK7LOIcfp3fLcuiwC8f2j-g-9UowIsdkLI-ZP9uG_kDvkPIRw</recordid><startdate>20201112</startdate><enddate>20201112</enddate><creator>Alahiane, Mustapha</creator><creator>Oukhrib, Rachid</creator><creator>Albrimi, Youssef Ait</creator><creator>Oualid, Hicham Abou</creator><creator>Bourzi, Hassan</creator><creator>Akbour, Rachid Ait</creator><creator>Assabbane, Ali</creator><creator>Nahlé, Ayssar</creator><creator>Hamdani, Mohamed</creator><general>Royal Society of Chemistry</general><general>The Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>7X8</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0001-7952-7507</orcidid><orcidid>https://orcid.org/0000-0001-6081-5832</orcidid><orcidid>https://orcid.org/0000-0002-5693-7762</orcidid></search><sort><creationdate>20201112</creationdate><title>Experimental and theoretical investigations of benzoic acid derivatives as corrosion inhibitors for AISI 316 stainless steel in hydrochloric acid medium: DFT and Monte Carlo simulations on the Fe (110) surface</title><author>Alahiane, Mustapha ; Oukhrib, Rachid ; Albrimi, Youssef Ait ; Oualid, Hicham Abou ; Bourzi, Hassan ; Akbour, Rachid Ait ; Assabbane, Ali ; Nahlé, Ayssar ; Hamdani, Mohamed</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c428t-ca5588984bb7fd7a04caf5e0bffbccd15ecd545cd3f9028b949c49316bb88fb63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Austenitic stainless steels</topic><topic>Benzoic acid</topic><topic>Chemistry</topic><topic>Corrosion inhibitors</topic><topic>Corrosion resistance</topic><topic>Corrosion resistant steels</topic><topic>Density functional theory</topic><topic>Dihydroxybenzoic acid</topic><topic>Efficiency</topic><topic>Electrochemical impedance spectroscopy</topic><topic>Electronegativity</topic><topic>Energy gap</topic><topic>Hydrochloric acid</topic><topic>Hydroxyl groups</topic><topic>Mathematical analysis</topic><topic>Molecular orbitals</topic><topic>Open circuit voltage</topic><topic>Parameters</topic><topic>Quantum chemistry</topic><topic>Softness</topic><topic>Spectrum analysis</topic><topic>Stainless steel</topic><topic>Vibrational spectra</topic><topic>Weight loss measurement</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Alahiane, Mustapha</creatorcontrib><creatorcontrib>Oukhrib, Rachid</creatorcontrib><creatorcontrib>Albrimi, Youssef Ait</creatorcontrib><creatorcontrib>Oualid, Hicham Abou</creatorcontrib><creatorcontrib>Bourzi, Hassan</creatorcontrib><creatorcontrib>Akbour, Rachid Ait</creatorcontrib><creatorcontrib>Assabbane, Ali</creatorcontrib><creatorcontrib>Nahlé, Ayssar</creatorcontrib><creatorcontrib>Hamdani, Mohamed</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>RSC advances</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Alahiane, Mustapha</au><au>Oukhrib, Rachid</au><au>Albrimi, Youssef Ait</au><au>Oualid, Hicham Abou</au><au>Bourzi, Hassan</au><au>Akbour, Rachid Ait</au><au>Assabbane, Ali</au><au>Nahlé, Ayssar</au><au>Hamdani, Mohamed</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Experimental and theoretical investigations of benzoic acid derivatives as corrosion inhibitors for AISI 316 stainless steel in hydrochloric acid medium: DFT and Monte Carlo simulations on the Fe (110) surface</atitle><jtitle>RSC advances</jtitle><addtitle>RSC Adv</addtitle><date>2020-11-12</date><risdate>2020</risdate><volume>1</volume><issue>67</issue><spage>41137</spage><epage>41153</epage><pages>41137-41153</pages><issn>2046-2069</issn><eissn>2046-2069</eissn><abstract>The inhibition efficiency of benzoic acid (
C1
),
para
-hydroxybenzoic acid (
C2
), and 3,4-dihydroxybenzoic acid (
C3
) towards enhancing the corrosion resistance of austenitic AISI 316 stainless steel (SS) has been evaluated in 0.5 M HCl using weight loss (WL), open circuit potential (OCP), potentiodynamic polarization method, electrochemical impedance spectroscopy (EIS), and scanning electron microscopy (SEM) analysis. The results obtained from the different experimental techniques were consistent and showed that the inhibition efficiency of these inhibitors increased with the increase in concentration in this order
C3
>
C2
>
C1
. In addition, the results of the weight loss measurements showed that these inhibitors followed the Villamil isotherm. Quantum chemical calculations and Monte Carlo simulations have also been used for further insight into the adsorption mechanism of the inhibitor molecules on Fe (110). The quantum chemical parameters have been calculated by density functional theory (DFT) at the B3LYP level of theory with 6-31G+(2d,p) and 6-31G++(2d,p) basis sets in gas and aqueous phase. Parameters such as the lowest unoccupied (
E
LUMO
) and highest occupied (
E
HOMO
) molecular orbital energies, energy gap (Δ
E
), chemical hardness (
η
), softness (
σ
), electronegativity (
χ
), electrophilicity (
ω
), and nucleophilicity (
) were calculated and showed the anti-corrosive properties of
C1
,
C2
and
C3
. Moreover, theoretical vibrational spectra were calculated to exhibit the functional hydroxyl groups (OH) in the studied compounds. In agreement with the experimental data, the theoretical results showed that the order of inhibition efficiency was
C3
>
C2
>
C1
.
The corrosion inhibition efficiencies of benzoic acid (
C1
), para-hydroxybenzoic acid (
C2
), and 3,4-dihydroxybenzoic acid (
C3
) have been evaluated in 0.5 M HCl toward protecting AISI 316 stainless steel (SS).</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>35519220</pmid><doi>10.1039/d0ra06742c</doi><tpages>17</tpages><orcidid>https://orcid.org/0000-0001-7952-7507</orcidid><orcidid>https://orcid.org/0000-0001-6081-5832</orcidid><orcidid>https://orcid.org/0000-0002-5693-7762</orcidid><oa>free_for_read</oa></addata></record> |
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| ispartof | RSC advances, 2020-11, Vol.1 (67), p.41137-41153 |
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| source | DOAJ Directory of Open Access Journals; EZB-FREE-00999 freely available EZB journals; PubMed Central; PubMed Central Open Access |
| subjects | Austenitic stainless steels Benzoic acid Chemistry Corrosion inhibitors Corrosion resistance Corrosion resistant steels Density functional theory Dihydroxybenzoic acid Efficiency Electrochemical impedance spectroscopy Electronegativity Energy gap Hydrochloric acid Hydroxyl groups Mathematical analysis Molecular orbitals Open circuit voltage Parameters Quantum chemistry Softness Spectrum analysis Stainless steel Vibrational spectra Weight loss measurement |
| title | Experimental and theoretical investigations of benzoic acid derivatives as corrosion inhibitors for AISI 316 stainless steel in hydrochloric acid medium: DFT and Monte Carlo simulations on the Fe (110) surface |
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