Arsenic adsorption enhancement performances of Mn-modified γ-AlO with flue gas constituents involved.

Some flue gas constituents have negative effects on AsO adsorption of γ-AlO so promoting arsenic adsorption performances under complicated flue gas conditions is necessary based on previous studies. In this study, γ-AlO is modified with manganous nitrate and then Mn-modified γ-AlO is used as the adsorbents in experiments. Besides, molecular dynamics (MD) simulations and density functional theory (DFT) calculations are performed to explore mechanisms of how loadings of Mn enhance arsenic adsorption features of γ-AlO when being affected by flue gas constituents in microscale and mesoscale, respectively. As for DFT calculations, it is uncovered that electron transfer/interaction among AsO, flue gas constituents and Mn-modified γ-AlO mostly influences arsenic adsorption. For MD simulations, it is expounded that the collision and aggregation of AsO and flue gas constituent molecules have most impact on arsenic adsorption. As far as experiments are concerned, they are conducted to show the macroscopic characterizations of arsenic adsorption performances, corresponding to results of DFT calculations and MD simulations. The understanding of these three different aspects could supply significant references for utilization of Mn-modified γ-AlO in real industries to remove arsenic under complex flue gas conditions.