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Theoretical Investigation of Arsenic and Selenium Species Adsorption Behavior on Different Mineral Adsorbents
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2019-12-09 , DOI: 10.1021/acs.iecr.9b05673 Zhen Zhang 1 , Jing Liu 1 , Aijia Zhang 1 , Yuming Zhou 1
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2019-12-09 , DOI: 10.1021/acs.iecr.9b05673 Zhen Zhang 1 , Jing Liu 1 , Aijia Zhang 1 , Yuming Zhou 1
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CaO and Fe2O3 are effective mineral sorbents to inhibit the damage of arsenic and selenium release into the atmospheric environment. Density functional theory was applied to explore the adsorption mechanism of different arsenic and selenium species (atom, hydride, oxide, and chloride) on CaO and Fe2O3 surfaces. The effect of the As4O6 cluster on the adsorption behavior of CaO and Fe2O3 surfaces was also examined. The results show that the O top sites serve as the active sites for arsenic and selenium atom adsorption on the CaO(001) surface. For the Fe2O3(001) surface, the adsorption energy of the As atom at the Fe top and O bridge site can reach −381.38 and −439.55 kJ/mol, respectively. The results show that the Fe top site and O bridge site are both effective chemical adsorption sites. CaO and Fe2O3 also exhibit a good performance to adsorb atomic arsenic and selenium under the condition of multicoverage. In addition, the interactions between two adsorbents and complex arsenic/selenium species are weakened in different degrees, but still belong to chemical adsorption. The adsorption of the As4O6 cluster on the CaO surface is mainly attributed to the interaction between As atoms and O atoms on the CaO surface. The As4O6 adsorption on the Fe2O3 surface depends on the interaction between O atoms of As4O6 and Fe atoms on the Fe2O3 surface. However, the interactions can both lead to the formation of more stable arsenate, which contributes to the reduction of detrimental arsenic release.
中文翻译：
不同矿物吸附剂对砷和硒物种吸附行为的理论研究
CaO和Fe 2 O 3是有效的矿物吸附剂，可抑制砷和硒释放到大气环境中的破坏。应用密度泛函理论研究了不同砷和硒（原子，氢化物，氧化物和氯化物）在CaO和Fe 2 O 3表面上的吸附机理。还研究了As 4 O 6团簇对CaO和Fe 2 O 3表面吸附行为的影响。结果表明，O顶部位点充当CaO（001）表面上砷和硒原子吸附的活性位点。对于Fe 2 O 3在（001）表面上，As原子在Fe顶部和O桥处的吸附能分别达到-381.38和-439.55 kJ / mol。结果表明，Fe顶部位点和O桥位点都是有效的化学吸附位点。CaO和Fe 2 O 3在多覆盖的条件下也表现出良好的吸附原子砷和硒的性能。此外，两种吸附剂与复杂的砷/硒物种之间的相互作用在不同程度上有所减弱，但仍属于化学吸附。As 4 O 6团簇在CaO表面的吸附主要归因于CaO表面上As原子与O原子之间的相互作用。砷4 O 6Fe 2 O 3表面的吸附取决于As 4 O 6的O原子与Fe 2 O 3表面的Fe原子之间的相互作用。但是，这些相互作用都可以导致更稳定的砷酸盐的形成，这有助于减少有害的砷释放。
更新日期：2019-12-09
中文翻译：
不同矿物吸附剂对砷和硒物种吸附行为的理论研究
CaO和Fe 2 O 3是有效的矿物吸附剂，可抑制砷和硒释放到大气环境中的破坏。应用密度泛函理论研究了不同砷和硒（原子，氢化物，氧化物和氯化物）在CaO和Fe 2 O 3表面上的吸附机理。还研究了As 4 O 6团簇对CaO和Fe 2 O 3表面吸附行为的影响。结果表明，O顶部位点充当CaO（001）表面上砷和硒原子吸附的活性位点。对于Fe 2 O 3在（001）表面上，As原子在Fe顶部和O桥处的吸附能分别达到-381.38和-439.55 kJ / mol。结果表明，Fe顶部位点和O桥位点都是有效的化学吸附位点。CaO和Fe 2 O 3在多覆盖的条件下也表现出良好的吸附原子砷和硒的性能。此外，两种吸附剂与复杂的砷/硒物种之间的相互作用在不同程度上有所减弱，但仍属于化学吸附。As 4 O 6团簇在CaO表面的吸附主要归因于CaO表面上As原子与O原子之间的相互作用。砷4 O 6Fe 2 O 3表面的吸附取决于As 4 O 6的O原子与Fe 2 O 3表面的Fe原子之间的相互作用。但是，这些相互作用都可以导致更稳定的砷酸盐的形成，这有助于减少有害的砷释放。
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