Understanding Competitive Phosphate and Silicate Adsorption on Goethite by Connecting Batch Experiments with Density Functional Theory Calculations

Ping Chen; Duo Song; Xin Zhang

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Understanding Competitive Phosphate and Silicate Adsorption on Goethite by Connecting Batch Experiments with Density Functional Theory Calculations

机译：Understanding Competitive Phosphate and Silicate Adsorption on Goethite by Connecting Batch Experiments with Density Functional Theory Calculations

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Despite the biogeochemical importance of phosphate fate and transport in aquatic environments, little is known about how competition with other common aqueous oxyanions affects its retention by mineral surfaces. Here, we examined the competitive uptake of phosphate and silicate on goethite over a wide pH range, using batch measurements supported by DFT calculations. The results show selective adsorption of phosphate at pH 10 with little to no competitive effect. However, between 4 < pH < 10, the total phosphate and silicate loading was found to be almost equal to that of silicate loading from single-component solution, revealing a proportionate competition for surface site types and a competitive effect controlling their mutual retention. DFT-calculated adsorption energies and charge density redistributions for various surface complexes on different charged (101) and (210) facets are consistent with the trends observed in batch measurements, suggesting that the observed behavior reflects the primary controlling influence of goethite surface chemistry at the molecular scale. An important implication is that at the circumneutral pH in most environmental systems, where iron oxyhydroxides comprise much of the reactive interfacial area, unbound phosphate concentrations may be strongly controlled by dissolved silicate concentration, and vice versa.

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《Environmental Science & Technology: ES&T》 |2022年第2期|823-834|共12页
作者
Ping Chen; Duo Song; Xin Zhang;
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作者单位

Key Laboratory of Nano-minerals and Pollution Control of Anhui Higher Education Institutes, School of Resources and Environmental Engineering Hefei University of Technology, Hefei, Anhui 230009, China;

Physical & Computational Science Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, United State;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
原文格式 PDF
正文语种英语
中图分类环境科学、安全科学;
关键词
goethite; phosphate; silicate; adsorption; density functional theory; surface complexation;

Understanding Competitive Phosphate and Silicate Adsorption on Goethite by Connecting Batch Experiments with Density Functional Theory Calculations

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