School of Electrical and Power Engineering, Taiyuan University of Technology

采用密度泛函理论研究了污泥燃烧过程中烟气组分对PbO在CaO（001）表面吸附的影响。计算结果表明，CaO（001）表面的 O顶位是PbO、H2O、SO2和CO2分子吸附的活性位点。H2O、SO2和CO2分子的存在分别使PbO分子在CaO（001）表面的吸附能较洁净表面增大了71.42、19.589和46.431 kJ/mol。H2O分子在吸附过程中形成的OH基团和局部Ca（OH）2表面结构有利于PbO分子的吸附。SO2分子中的OS原子和CaO（001）表面的Osurf原子的态密度轨道均与Pb原子轨道产生重叠，使得PbO分子在表面的吸附更加稳定。CO2分子预吸附在CaO（001）表面形成的CO3基团对PbO分子存在强吸附作用，使得PbO分子更稳定的吸附在CaO（001）表面。

The effect of flue gas components on the adsorption of PbO on the surface of CaO(001) during sewage sludge combustion was studied by DFT (Density Functional Theory). The calculation results show that O apex on the surface of CaO(001) is the active site of the adsorption of PbO molecules, H2O molecules, SO2 molecules and CO2 molecules. The presences of H2O molecules, SO2 molecules and CO2 molecules increase the adsorption energy of PbO molecules on the surface of CaO(001) by 71.42, 19.589 and 46.431 kJ/mol, respectively. OH group and local Ca(OH)2 surface structure formed by H2O molecules during the adsorption process are conducive to the adsorption of PbO molecules. Density of state orbitals of OS atom in SO2 molecule and Osurf atom on the surface of CaO(001) overlap with the orbitals of Pb atom, making the adsorption of PbO molecules on the surface more stable. CO3 group formed by CO2 molecules pre-adsorbed on the surface of CaO(001) has a strong adsorption effect on PbO molecules, making PbO molecules more stable adsorption on the surface of CaO(001).

国家自然科学基金（U1910214）资助

史一林, 何学富, 王彦霖, 乔晓磊, 贾里, 金燕. 污泥燃烧中H2O、SO2和CO2对PbO在CaO表面吸附的影响[J]. 燃料化学学报（中英文）, 2023, 51(9): 1240-1249.

SHI Yi-lin, HE Xue-fu, WANG Yan-lin, QIAO Xiao-lei, JIA Li, JIN Yan. Effect of H2O, SO2 and CO2 on PbO adsorption in CaO surface during sewage sludge combustion[J]. Journal of Fuel Chemistry and Technology, 2023, 51(9): 1240-1249.