Article(id=1319222690238546613, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1319222668956643677, articleNumber=null, orderNo=null, doi=10.14062/j.issn.0454-5648.20220794, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1664121600000, receivedDateStr=2022-09-26, revisedDate=1665676800000, revisedDateStr=2022-10-14, acceptedDate=null, acceptedDateStr=null, onlineDate=1792456799324, onlineDateStr=2026-10-20, pubDate=1684512000000, pubDateStr=2023-05-20, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1792456799324, onlineIssueDateStr=2026-10-20, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1792456799324, creator=13701087609, updateTime=1792456799324, updator=13701087609, issue=Issue{id=1319222668956643677, tenantId=1146029695717560320, journalId=1263187385517883426, year='2023', volume='51', issue='5', pageStart='1091', pageEnd='1372', issueExtLink='null', onlineDate='null', pubDate='1684512000000', pubDateStr='2023-05-20', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=0, createTime=1792456794251, creator='13701087609', updateTime=1792456976356, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1319223432827490920, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1319222668956643677, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1319223432827490921, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1319222668956643677, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=1191, endPage=1201, ext={EN=ArticleExt(id=1319222690414707382, articleId=1319222690238546613, tenantId=1146029695717560320, journalId=1263187385517883426, language=EN, title=Corrosion Mechanism of Reinforcement Subjected to Different Corrosive Ions in Concrete Pore Solution Based On First-Principles, columnId=1321891041012200067, journalTitle=Journal of the Chinese Ceramic Society, columnName=Research Progress on Cement-Based Materials—Research Articles, runingTitle=null, highlight=null, articleAbstract=

To reveal the difference of corrosion mechanism of steel bars in concrete under Cl^- and SO₄^2- action, and provide the theoretical basis for the control of concrete corrosion resistance under chloride and sulphate attack, the electrochemical behavior of reinforcement subjected to Cl^- and SO₄^2- in concrete pore solutions was investigated, and the competitive adsorptions of corrosive ions (Cl^-, SO₄^2-) and passive ions (CaOH⁺, OH^-) on the Fe (100) surface were analyzed by the density functional theory based on the first-principles. The results show that the corrosion potential and polarization resistance of steel reinforcement in concrete pore solution with SO₄^2- both are lower than those in concrete pore solution with Cl^-, indicating that the steel reinforcement corrosion occurs more easily in concrete pore solution with SO₄^2-. The inhibition effect of SO₄^2- on the reaction of OH^- and iron surface is slightly stronger than that of Cl^-. Moreover, SO₄^2- can promote the elongation of Ca-OH bond, and block the interaction of the OH group in CaOH⁺ and surface Fe atom, showing that the inhibition effect of SO₄^2- on the reaction of CaOH⁺ and iron is stronger than that of Cl^-. The results reveal the corrosion mechanism of steel reinforcement under the attack of Cl^- and SO₄^2- in concrete.

, authors=Yumei NONG¹, Zheng CHEN^{1, 2}, Ye CHEN³, Zengshuo WEI¹, Jing LI^{1, 2}, Yichen WANG¹, Lan PANG¹, authorsList=Yumei NONG, Zheng CHEN, Ye CHEN, Zengshuo WEI, Jing LI, Yichen WANG, Lan PANG, authorCompany=null, correspAuthors=Zheng CHEN, authorNote=, correspAuthorsNote=, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, fund=null), CN=ArticleExt(id=1319222690712502967, articleId=1319222690238546613, tenantId=1146029695717560320, journalId=1263187385517883426, language=CN, title=基于第一性原理的不同侵蚀性离子作用下混凝土孔溶液中钢筋腐蚀机理, columnId=1321891041192555140, journalTitle=硅酸盐学报, columnName=水泥基材料研究新进展—研究论文, runingTitle=null, highlight=null, articleAbstract=

为了揭示Cl^-、SO₄^2-作用下混凝土中钢筋腐蚀机理的差异，并为氯盐和硫酸盐侵蚀下混凝土的抗腐蚀调控提供理论基础，研究了Cl^-、SO₄^2-侵蚀下混凝土孔溶液中钢筋的电化学行为差异，并利用基于第一性原理的密度泛函理论研究了腐蚀性物质（Cl^-、SO₄^2-）和致钝物质（CaOH⁺、OH^-）在Fe（100）表面的竞争吸附。结果表明：相较于含Cl^-的混凝土孔溶液，钢筋在含SO₄^2-的混凝土孔溶液中的腐蚀电位和极化电阻均更低，更易发生腐蚀；SO₄^2-对OH^-与铁表面反应的抑制作用略强于Cl^-；SO₄^2-既可促使CaOH⁺中Ca—OH键伸长，又可阻碍CaOH⁺中OH基团与表面Fe原子间的作用，其对CaOH⁺与铁表面反应的抑制作用明显强于Cl^-。

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NONG Yumei (1994-), female, Doctoral candidate. E-mail: nongyumei1222@outlook.com

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NONG Yumei (1994-), female, Doctoral candidate. E-mail: nongyumei1222@outlook.com

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农喻媚（1994—），女，博士研究生。

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农喻媚（1994—），女，博士研究生。

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