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<p>This work reports on a study of FeCl<sub>3</sub> aqueous solutions at pH levels ranging from 0.8 to 7.3 by using Mössbauer spectroscopy. To correlate Mössbauer parameters with molecular structures of the iron complexes formed, density functional theory calculations have been performed on seven intermediate structures occurring during the hydrolysis of FeCl<sub>3</sub>. These are Fe(H<sub>2</sub>O)<sub>6</sub><sup>3+,</sup> Fe(OH)(H<sub>2</sub>O)<sub>5</sub><sup>2+</sup>, Fe<sub>2</sub>(H<sub>2</sub>O)<sub>10</sub>O<sup>4+</sup>, Fe<sub>2</sub>(OH)<sub>2</sub>(H<sub>2</sub>O)<sub>8</sub><sup>4+</sup>, Fe<sub>3</sub>(OH)<sub>3</sub>(H<sub>2</sub>O)<sub>9</sub>O<sup>4+</sup>, Fe<sub>7</sub>O(OH)<sub>12</sub>(H<sub>2</sub>O)<sub>12</sub><sup>7+</sup>, and the Keggin ion Fe<sub>13</sub>O<sub>4</sub>(OH)<sub>36</sub><sup>5–</sup> which is believed to play a decisive role in the formation of solid iron hydroxide precipitates. The comparison between theoretical and experimental study indicates that monomeric iron species are present at very low pH, whereas poly-iron species are found at higher pH values.</p>

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Exploring iron(III) aqueous solutions with relevance to phosphate removal from wastewater

  • 期刊论文

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  • 发表日期：

    2026年3月14日

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  • Hannah Akhtar,
  • Marco A. M. Tummeley,
  • Tim Hochdörffer,
  • Maren H. Hoock,
  • Paul Hausbrandt,
  • Juliusz A. Wolny,
  • Volker Schünemann

摘要

This work reports on a study of FeCl3 aqueous solutions at pH levels ranging from 0.8 to 7.3 by using Mössbauer spectroscopy. To correlate Mössbauer parameters with molecular structures of the iron complexes formed, density functional theory calculations have been performed on seven intermediate structures occurring during the hydrolysis of FeCl3. These are Fe(H2O)63+, Fe(OH)(H2O)52+, Fe2(H2O)10O4+, Fe2(OH)2(H2O)84+, Fe3(OH)3(H2O)9O4+, Fe7O(OH)12(H2O)127+, and the Keggin ion Fe13O4(OH)365– which is believed to play a decisive role in the formation of solid iron hydroxide precipitates. The comparison between theoretical and experimental study indicates that monomeric iron species are present at very low pH, whereas poly-iron species are found at higher pH values.