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首页> 外文期刊>Environmental Science & Technology >Insights into Antimony Adsorption on {001} TiO_2: XAFS and DFT Study
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Insights into Antimony Adsorption on {001} TiO_2: XAFS and DFT Study

机译：{001} TiO_2上锑吸附的见解：XAFS和DFT研究

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摘要

Antimony (Sb) contamination poses an emerging environmental risk, whereas its removal remains a contemporary challenge due to the lack of knowledge in its surface chemistry and efficient adsorbent. In this study, self-assembly {001} TiO_2 was examined for its effectiveness in Sb removal, and the molecular level surface chemistry was studied with X-ray absorption spectroscopy and density functional theory calculations. The kinetics results show that Sb adsorption followed the pseudo-second order reaction, and the Langmuir adsorption capacity was 200 mg/g for Sb(III) and 156 mg/g for Sb(V). The PZC of TiO_2, which was 6.6 prior to the adsorption experiment, shifted to 4.8 and <0 after adsorption of Sb(III) and Sb(V), respectively, indicating the formation of negatively charged inner-sphere complexes. EXAFS results suggest that Sb(III/V) adsorption exhibited a bidentate binuclear surface complex. The orbital hybridizing of complexes was studied by XANES, molecular orbital theory (MO), and density of states (DOS) calculations. The change in orbital energy derived from orbital hybridizing of adsorbed Sb on surfaces is the driving force underlining the Sb surface chemistry. New bonds between Sb and TiO_2 surface were formed with matched orbital energies. Integrating the molecular and electronic structures into surface complexan'on modeling reveals the nature of macroscopic Sb adsorption behaviors.
机译：锑（Sb）污染带来了新出现的环境风险，而由于其表面化学知识和有效吸附剂的缺乏，其去除仍然是当今的挑战。在这项研究中，研究了自组装{001} TiO_2去除Sb的有效性，并通过X射线吸收光谱法和密度泛函理论计算研究了分子级表面化学。动力学结果表明，Sb的吸附遵循准二级反应，Langmuir对Sb（III）的吸附容量为200 mg / g，对Sb（V）的吸附容量为156 mg / g。 TiO_2的PZC在吸附实验之前为6.6，在Sb（III）和Sb（V）吸附后分别变为4.8和<0，表明形成了带负电荷的内球络合物。 EXAFS结果表明，Sb（III / V）吸附表现出双齿双核表面复合物。通过XANES，分子轨道理论（MO）和状态密度（DOS）计算研究了配合物的轨道杂交。表面吸附的Sb的轨道杂化产生的轨道能量变化是构成Sb表面化学性质的驱动力。在Sb与TiO_2表面之间形成了具有匹配轨道能的新键。将分子和电子结构整合到表面络合物中，揭示了宏观Sb吸附行为的本质。

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  • 来源
    《Environmental Science & Technology》 |2017年第11期|6335-6341|共7页
  • 作者

    Li Yan; Jiaying Song; Tingshan Chan; Chuanyong Jing;

  • 作者单位

    State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 10008S, China,University of Chinese Academy of Sciences, Beijing 100049, China;

    State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 10008S, China;

    National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu Science Park, Hsinchu 30076, Taiwan;

    State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 10008S, China,University of Chinese Academy of Sciences, Beijing 100049, China;

  • 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);
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