Article(id=1236327868507148857, tenantId=1146029695717560320, journalId=1235980550691926019, issueId=1236327863171993957, articleNumber=null, orderNo=null, doi=10.3969/j.issn.0253-6099.2023.02.015, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1665849600000, receivedDateStr=2022-10-16, revisedDate=null, revisedDateStr=null, acceptedDate=null, acceptedDateStr=null, onlineDate=1772693133713, onlineDateStr=2026-03-05, pubDate=1680278400000, pubDateStr=2023-04-01, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1772693133713, onlineIssueDateStr=2026-03-05, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1772693133713, creator=13701087609, updateTime=1772693133713, updator=13701087609, issue=Issue{id=1236327863171993957, tenantId=1146029695717560320, journalId=1235980550691926019, year='2023', volume='43', issue='2', pageStart='1', pageEnd='170', issueExtLink='null', onlineDate='null', pubDate='null', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1772693132441, creator=13701087609, updateTime=1772693403732, updator=13701087609, preIssue=null, nextIssue=null, ext={EN=IssueExt(id=1236329001107640372, tenantId=1146029695717560320, journalId=1235980550691926019, issueId=1236327863171993957, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1236329001107640373, tenantId=1146029695717560320, journalId=1235980550691926019, issueId=1236327863171993957, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null}, startPage=66, endPage=68, ext={EN=ArticleExt(id=1236327868796555853, articleId=1236327868507148857, tenantId=1146029695717560320, journalId=1235980550691926019, language=EN, title=Study on Surface Properties of Dolomite with CO_32- Defects Based on Density Functional Theory, columnId=1236276106932842717, journalTitle=Mining and Metallurgical Engineering, columnName=MINERAL PROCESSING, runingTitle=null, highlight=null, articleAbstract=

The adsorption of phosphate ions and oleate ions onto CO₃^2- defects on dolomite (104) surface was studied by using density functional theory (DFT) calculation. The results showed that the CO₃^2- defects that were generated due to dolomite dissolution led to the enhancement of the activity of metal atoms on the surface, which was beneficial to the interaction between anions and mineral surface. The adsorption energies of H₂PO₄^- onto calcium atoms on the ideal dolomite surface and the defective dolomite surface were calculated to be -183.30 kJ/mol and -561.24 kJ/mol, respectively. Based on the calculation of density of states, it was found that after adsorption of H₂PO₄^- onto the calcium atoms on the surface of defective dolomite, the adjacent magnesium atoms still had strong activity, and the adsorption energies of oleate ions onto the magnesium atoms on the surfaces of the ideal dolomite and defective dolomite were -52.29 kJ/mol and -489.43 kJ/mol, respectively. Phosphoric acid ions and oleic acid ions were adsorbed together on the surface of dolomite, resulting in the floating of dolomite.

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采用密度泛函理论（DFT）计算，研究了磷酸根离子/油酸根离子在白云石（104）表面CO₃^2-缺陷处的吸附。结果表明，白云石溶解产生CO₃^2-缺陷导致表面金属原子活性增强，有利于阴离子与矿物表面相互作用。H₂PO₄^-在理想白云石表面、缺陷白云石表面与钙原子的吸附能分别为-183.30 kJ/mol、-561.24 kJ/mol。态密度计算结果表明，H₂PO₄^-与缺陷白云石表面钙原子吸附后，相邻镁原子仍具有较强活性，油酸根离子在理想白云石表面、缺陷白云石表面与镁原子的吸附能分别为-52.29 kJ/mol、-489.43 kJ/mol。磷酸和油酸离子可以共同吸附在白云石表面，导致白云石上浮。

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卯松（1983—），男，贵州毕节人，硕士，高级实验师，主要从事难选矿石选矿及资源综合利用研究。

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卯松（1983—），男，贵州毕节人，硕士，高级实验师，主要从事难选矿石选矿及资源综合利用研究。

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