Zhang Aijia, Liu Jing, Zhang Zhen, Yang Yingju, Yu Yingni, Zhao Yongchun
State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China.
State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China.
J Hazard Mater. 2021 Jul 5;413:125371. doi: 10.1016/j.jhazmat.2021.125371. Epub 2021 Feb 10.
AlO is regarded as an effective sorbent to capture lead from flue gas. The adsorption behaviors of different species of lead (Pb, PbO, PbCl and PbCl) on the AlO surfaces were explored based on density functional theory. The results show that the chemisorption mechanism is responsible for the adsorption of lead species on the AlO surface. The high reactivity of Pb adsorption on the α-AlO (110) surface is mainly attributed to the existence of unsaturated Al atoms. The Al hollow sites are identified as the effectively active sites for Pb adsorption on the (110) surface. The adsorption energies of different species of lead on the Al-terminated (110) surface are in the range of - 4.20 to - 6.30 eV. PbO adsorption at the Al hollow site of the Al-terminated (110) surface shows the highest adsorption energy (- 6.30 eV), suggesting that AlO prefers to capture PbO among different species of lead. The strong interactions of PbO, PbCl and PbCl molecules with the unsaturated Al atoms of the α-AlO (110) surface are responsible for PbO, PbCl and PbCl capture by AlO. AlO has a good ability to capture different species of lead, and the adsorption capacity follows the order: PbO > Pb > PbCl > PbCl.
氧化铝被视为从烟气中捕获铅的有效吸附剂。基于密度泛函理论，探讨了不同铅物种（Pb、PbO、PbCl和PbCl）在氧化铝表面的吸附行为。结果表明，化学吸附机制是铅物种在氧化铝表面吸附的原因。Pb在α - 氧化铝（110）表面吸附的高反应活性主要归因于不饱和Al原子的存在。Al空心位点被确定为（110）表面上Pb吸附的有效活性位点。不同铅物种在Al端接的（110）表面上的吸附能在 - 4.20至 - 6.30 eV范围内。PbO在Al端接的（110）表面的Al空心位点处吸附显示出最高的吸附能（ - 6.30 eV），这表明在不同铅物种中氧化铝更倾向于捕获PbO。PbO、PbCl和PbCl分子与α - 氧化铝（110）表面的不饱和Al原子之间的强相互作用是氧化铝捕获PbO、PbCl和PbCl的原因。氧化铝具有捕获不同铅物种的良好能力，吸附容量顺序为：PbO＞Pb＞PbCl＞PbCl。
