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首页> 外文期刊>Applied Surface Science >The adsorption of phosphate on hydroxylated alpha-SiO_2 (001) surface and influence of typical anions: A theoretical study
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The adsorption of phosphate on hydroxylated alpha-SiO_2 (001) surface and influence of typical anions: A theoretical study

机译：羟基化α-SiO_2（001）表面磷酸盐的吸附及典型阴离子的影响：理论研究

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摘要

Silica, an abundance natural geologic minerals material, has a great potential for phosphate removal. The adsorption mechanism of phosphate on hydroxylated alpha-SiO2 surface, as well as the influence of typical coexisting anions (Cl-, F-, SO42- and NO3) towards phosphate removal were investigated by density function theory (DFT) calculations. The results showed that phosphate preferred to adsorb on the R-hollow 01-02 site with significant surface structure change. This process was exothermic with adsorption energy of 317.657 kJ/mol. About 0.480e was transferred from H2PO4- to hydroxylated alpha-SiO2 (0 0 1) surface. The partial density of states (PDOS) analysis indicated that H2PO4- electrons distribution shifted to lower energy area with small peak values after adsorption. All typical anions considered were readily adsorbed on hydroxylated alpha-SiO2 (0 0 1) surface with chemical adsorption higher than 237.778 kJ/mol. Coadsorption results showed that Cl-, F-, SO42- can weaken the adsorption of H2PO4- except for NO3-. The interaction between Cl-/H2PO4, F-/H2PO4, SO42-/H2PO4- , NO3-/H2PO4- and surface was chemical adsorption. The hydroxylated alpha-SiO2 had high selectivity towards H2PO4- adsorption among other coexisting anions. The reactivity of adsorption was identified accurately by Fukui functions analysis. These findings will broaden and deepen the understanding of phosphate removal by natural minerals.
机译：二氧化硅是一种丰富的天然地质矿物材料，具有很大的除磷潜力。通过密度泛函理论（DFT）计算，研究了磷酸盐在羟基化α-SiO2表面的吸附机理，以及典型共存阴离子（Cl-，F-，SO42-和NO3）对磷酸盐去除的影响。结果表明，磷酸盐优选以明显的表面结构变化吸附在R-空心01-02位点上。该过程是放热的，吸附能为317.657 kJ / mol。大约0.480e从H2PO4-转移到羟基化的α-SiO2（0 0 1）表面。态的部分密度（PDOS）分析表明，H 2 PO 4-电子的分布在吸附后移向较低的能量区域，具有较小的峰值。所考虑的所有典型阴离子均易于吸附在羟基化的α-SiO2（0 0 1）表面上，化学吸附高于237.778 kJ / mol。共吸附结果表明，Cl-，F-，SO42-可以弱化H2PO4-（NO3-除外）的吸附。 Cl- / H2PO4，F- / H2PO4，SO42- / H2PO4-，NO3- / H2PO4-与表面的相互作用是化学吸附。在其他共存阴离子中，羟基化的α-SiO2对H2PO4-的吸附具有很高的选择性。通过Fukui函数分析准确地确定了吸附的反应性。这些发现将拓宽和加深对天然矿物去除磷酸盐的理解。

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  • 来源
    《Applied Surface Science》 |2020年第31期|144233.1-144233.9|共9页
  • 作者

    Ji Wenchao; Tang Qingli; Shen Zhemin; Fan Maohong; Li Feiyue;

  • 作者单位

    Anhui Sci & Technol Univ Dept Resource & Environm Fengyang 233100 Peoples R China|Shanghai Jiao Tong Univ Sch Environm Sci & Engn Shanghai 200240 Peoples R China;

    Shanghai Jiao Tong Univ Sch Environm Sci & Engn Shanghai 200240 Peoples R China;

    Univ Wyoming Dept Chem & Petr Engn Laramie WY 82071 USA|Georgia Inst Technol Sch Civil & Environm Enginee1ring Atlanta GA 30332 USA;

    Anhui Sci & Technol Univ Dept Resource & Environm Fengyang 233100 Peoples R China;

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  • 正文语种 eng
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  • 关键词

    Phosphate; Adsorption; Hydroxylated alpha-SiO2; Competitive adsorption; DFT;

    机译：磷酸盐;吸附;羟基化的α-SiO2;竞争性吸附;DFT;

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