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- W4220851699 endingPage "153060" @default.
- W4220851699 startingPage "153060" @default.
- W4220851699 abstract "Elemental mercury (Hg0) released from coal-fired power plants causes global concern. Magnetic adsorbents have attracted extensive attention due to their high adsorption performance, but carbon-based sorbents with magnetism for Hg0 removal are rarely studied. Having excellent adsorption activity, single-atom Fe adsorbents on penta-graphene (PG) substances might be promising magnetic materials for Hg0 removal. In this study, six different PG-based single-atom Fe adsorbents are designed by nitrogen doping, concluding that FeN3 on single-vacancy defective PG (Fe/SVN123) is an effective Hg0 adsorbent due to the larger adsorption energy (−0.87 eV) based on density functional theory (DFT) calculations. The electron density difference (EDD) and density of states (DOS) results demonstrate the existence of chemical bonding between Hg0 and the adsorbents. Non-covalent interaction (NCI) analysis verifies the important contribution of non-bonding interactions to adsorption strength. The temperature has an inhibitory effect on Hg0 adsorption. When the temperature reaches ∼520 K, Hg0 desorbs from Fe/SVN123, leading to adsorbent regeneration. The potentially detrimental effect of SO2 and NO on Hg0 adsorption on Fe/SVN123 is deeply discussed by configuration analysis and ab initio molecular dynamics (AIMD) simulation. This work enriches the fundamentals of single-atom catalysts (SACs) and opens up new insight into non-bonding interactions on SACs." @default.
- W4220851699 created "2022-04-03" @default.
- W4220851699 creator A5020714359 @default.
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- W4220851699 date "2022-07-01" @default.
- W4220851699 modified "2023-10-17" @default.
- W4220851699 title "Single-atom iron on penta-graphene assisted with non-bonding interaction as superior demercurizer: A DFT exploration" @default.
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- W4220851699 doi "https://doi.org/10.1016/j.apsusc.2022.153060" @default.
- W4220851699 hasPublicationYear "2022" @default.
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