Arsenic adsorption enhancement performances of Mn-modified γ-Al2O3 with flue gas constituents involved

Pengbo Hu; Shujuan Wang; Yuqun Zhuo

doi:10.1016/j.chemosphere.2021.132653

Arsenic adsorption enhancement performances of Mn-modified γ-Al₂O₃ with flue gas constituents involved

Chemosphere. 2022 Feb;288(Pt 3):132653. doi: 10.1016/j.chemosphere.2021.132653. Epub 2021 Oct 26.

Authors

Pengbo Hu¹, Shujuan Wang², Yuqun Zhuo³

Affiliations

¹ Department of Energy and Power Engineering, Tsinghua University, Beijing, 100084, PR China; Key Laboratory of Thermal Science and Power Engineering of Ministry of Education, Tsinghua University, Beijing, 100084, PR China.
² Department of Energy and Power Engineering, Tsinghua University, Beijing, 100084, PR China; Key Laboratory of Thermal Science and Power Engineering of Ministry of Education, Tsinghua University, Beijing, 100084, PR China; Engineering Research Center for Ecological Restoration and Carbon Fixation of Saline-Alkaline and Desert Land, Tsinghua University, Beijing, 100084, PR China.
³ Department of Energy and Power Engineering, Tsinghua University, Beijing, 100084, PR China; Key Laboratory of Thermal Science and Power Engineering of Ministry of Education, Tsinghua University, Beijing, 100084, PR China; Engineering Research Center for Ecological Restoration and Carbon Fixation of Saline-Alkaline and Desert Land, Tsinghua University, Beijing, 100084, PR China. Electronic address: zhuoyq@tsinghua.edu.cn.

PMID: 34715099
DOI: 10.1016/j.chemosphere.2021.132653

Abstract

Some flue gas constituents have negative effects on As₂O₃ adsorption of γ-Al₂O₃ so promoting arsenic adsorption performances under complicated flue gas conditions is necessary based on previous studies. In this study, γ-Al₂O₃ is modified with manganous nitrate and then Mn-modified γ-Al₂O₃ 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-Al₂O₃ when being affected by flue gas constituents in microscale and mesoscale, respectively. As for DFT calculations, it is uncovered that electron transfer/interaction among As₂O₃, flue gas constituents and Mn-modified γ-Al₂O₃ mostly influences arsenic adsorption. For MD simulations, it is expounded that the collision and aggregation of As₂O₃ 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-Al₂O₃ in real industries to remove arsenic under complex flue gas conditions.

Keywords: Adsorption; As(2)O(3); DFT; Experiments; Flue gas constituents; MD.

MeSH terms

Adsorption
Arsenic*

Substances

Arsenic