Insights into the mechanism of lead species adsorption over Al2O3 sorbent

Abstract Al2O3 is regarded as an effective sorbent to capture lead from flue gas. The adsorption behaviors of different species of lead (Pb, PbO, PbCl and PbCl2) on the Al2O3 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 Al2O3 surface. The high reactivity of Pb adsorption on the α-Al2O3 (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 Al2O3 prefers to capture PbO among different species of lead. The strong interactions of PbO, PbCl and PbCl2 molecules with the unsaturated Al atoms of the α-Al2O3 (110) surface are responsible for PbO, PbCl and PbCl2 capture by Al2O3. Al2O3 has a good ability to capture different species of lead, and the adsorption capacity follows the order: PbO > Pb > PbCl > PbCl2.