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Zn(OH)_4^(2-)在针铁矿(010)晶面上化学吸附结构和稳定性的理论研究 被引量：2

DFT Study of Adsorption Structures and Stability of Zn(OH)_4^(2-) on Goethite(010) Surface
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摘要 采用周期性边界条件的密度泛函理论研究Zn(OH)42-在针铁矿(010)晶面的吸附结构和稳定性,得到了Zn(OH)42-吸附前后键长的变化规律。计算结果表明:当Zn(OH)42-通过共用O原子在针铁矿表面发生吸附时,平均ZnbridgeO键长较自由Zn(OH)42-的平均Zn-O键长有增长趋势,而平均Zn-O键长则有缩短趋势;Zn(OH)42-在针铁矿(010)晶面进行化学吸附时,双角DC2吸附方式为优势吸附物种。各吸附构型的稳定性顺序为DC2>SE1>DC1>SC1>SC2。 The adsorption of Zn（OH）42- ion on goethite（010） crystal surface had been calculated by density functional theory with periodic boundary condition.The structures and stabilities of adsorption species had been studied.The variation rule of bond length changed when adsorption was obtained.The average Zn-bridgeO bond lengths tended to extend,compared to the case of isolated Zn（OH）42- in vacuum,while the average Zn-O bond lengths tended to contract.The stabilization order of all adsorption configurations of Zn（OH）42- ion was also obtained： DC2 SE1 DC1 SC1SC2.DC2 was the most stable adsorption configuration.
作者 夏树伟 钟炳伟 仇萌 于良民
机构地区 中国海洋大学海洋化学理论与工程技术教育部重点实验室
出处 《中国海洋大学学报（自然科学版）》 CAS CSCD 北大核心 2011年第3期57-60,共4页 Periodical of Ocean University of China
基金 国家自然科学基金项目(20677053) 新世纪优秀人才支持计划项目(070783)项目资助
关键词 密度泛函 Zn(OH)42- 化学吸附 针铁矿 periodic boundary condition Zn（OH）42- chemical adsorption goethite
分类号 O742.1 [理学—晶体学]
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参考文献12

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同被引文献15

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中国海洋大学学报（自然科学版）
2011年 第3期

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