Calculated infrared and Raman signatures of Ag+, Cd2+, Pb2+, Hg2+, Ca2+, Mg2+, and K+ sodalites
Calculated infrared and Raman signatures of Ag+, Cd2+, Pb2+, Hg2+, Ca2+, Mg2+, and K+ sodalites
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DOI：
10.1016/j.micromeso.2019.109983
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发表时间：
2020-04
影响因子：
5.2
通讯作者：
A. Mofrad;Parker S. Schellenberg;Caio Peixoto;H. Hunt;K. Hammond
中科院分区：
文献类型：
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作者：
A. Mofrad;Parker S. Schellenberg;Caio Peixoto;H. Hunt;K. Hammond
我们探索振动光谱法（一种廉价的分析技术）的潜力，用于使用方钠石检测水中的重金属。通过密度泛函理论对与铅 (II)、镉 (II) 和汞 (II) 离子交换的无阴离子方钠石的红外和拉曼光谱进行计算，预测红外和拉曼光谱中 850–880 cm−1 范围内有一个峰值，这是与这三种重金属阳离子交换的无阴离子方钠石的特征。该峰与无阴离子方钠石的红外光谱不同，方钠石已与饮用水中天然存在的钾、镁和钙离子交换。不幸的是，氯、溴或羟基方钠石在此范围内不存在峰，并且该范围内的峰可能会被镁羟基方钠石的存在所掩盖，而镁羟基方钠石预计会在水测试应用中形成。此外，信噪比可能太低，无法在市政水测试所需的水平上提供有用的重金属污染测试。
We explore the potential of vibrational spectroscopy, an inexpensive analysis technique, for the purpose of detecting of heavy metals in water using sodalite. Computations via density functional theory of the infrared and Raman spectra of anion-free sodalites that have been exchanged with lead (II), cadmium (II), and mercury (II) ions predict a peak in the 850–880 cm−1range in both the infrared and Raman spectra that is characteristic of anion-free sodalites that have been exchanged with these three heavy metal cations. This peak is distinguishable from the infrared spectra of anion-free sodalites that have been exchanged with potassium, magnesium, and calcium ions, which are naturally present in drinking water. Unfortunately, no peak in this range exists for chloro-, bromo-, or hydroxy-sodalites, and peaks in this range may be masked by the presence of magnesium hydroxysodalites, which would be expected to form in water testing applications. In addition, the signal-to-noise ratio is likely too low to provide a useful test for heavy metal contamination at the levels required for municipal water testing.