Reaction mechanism and kinetics of the important but neglected reaction of Hg with NO2 at low temperature

Li, Xiaoshan; Yan, Man; Dibble, Theodore S.; Zhang, Liqi

doi:10.1016/j.cej.2021.134373

Cited by 4 publications

(3 citation statements)

References 40 publications

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“…The reason may be that HgO reacted with SO 2 and O 2 in the atmosphere and is converted into HgSO 4 as shown in eq . In addition, existing studies have shown that Hg will react with NO 2 to form Hg (NO 2 ) 2 through eqs and . It should be noted that Hg (NO 2 ) 2 is easy to decompose at a temperature of 100–200 °C, which may be the reason why XPS does not detect its existence. …”

Section: Resultsmentioning

confidence: 99%

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The Effect of Acid Gases on Elemental Hg Removal and Experimental Studies Accompanied by Quantum Chemical Calculations (DFT)

2022

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In the oxy-fuel combustion flue gas, a complex atmosphere of acid gases such as SO2, HCl, and NO generally exist at the same time. In this work, the effects of SO2, HCl, and NO on Hg removal of carbon-based material by NH4Br and HNO3 co-modification are investigated at the experimental level, and the effects of SO2 and NO on Hg removal are studied at the theoretical level. FTIR analysis shows that the co-modification can effectively introduce Br and N–H into the adsorbent. The introduction of HCl and NO can alleviate the inhibitory effect of SO2, which is due to the facilitated conversion of Hg0 to HgCl2 and HgO. XPS results show that the reason adsorbent co-modification with NH4Br and HNO3 possess sulfur resistance effect is that the modification promotes the generation of C–O* and C–Br functional groups and converts Hg0 into HgO and HgBr2, HgBr2 is further converted into HgSO4.The surface adsorption energy, electrostatic potential distribution, bond length variation, and Mulliken charge population transfers of modified char under different working conditions are calculated by DFT simulations. The results indicate that the order of the magnitude of the interaction between different substrates with Hg0 is C–SO2 < C–SO2–NO < C.

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Section: Resultsmentioning

confidence: 99%

“…In addition, existing studies have shown that Hg will react with NO 2 to form Hg (NO 2 ) 2 through eqs 18 and 19. 61 It should be noted that Hg (NO 2 ) 2 is easy to decompose at a temperature of 100−200 °C, which may be the reason why XPS does not detect its existence.…”

Section: Effect Of Hcl/no On Mercurymentioning

confidence: 99%

The Effect of Acid Gases on Elemental Hg Removal and Experimental Studies Accompanied by Quantum Chemical Calculations (DFT)

2022

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“…In general, the continual development of quantum chemical computational modeling has reached the point where it can inform environmental science or even replace difficult experimental investigations. Advances in quantum chemistry calculations have enabled researchers to study interactions between mercury and other particles down to the atomic level. ,,,− Therefore, the primary goal of this investigation is to gain insight into the air–snow–ice–mercury cycling at the atomic level by analyzing the interactions of various potentially oxidized mercury molecules with the snowpack and ice. The study is carried out with progressively increasing the size of snow and ice, i.e., from the snow clusters to the ice surface.…”

Section: Introductionmentioning

confidence: 99%

Quantum Chemical Investigation of Snow–Mercury Interactions and Their Implication of Mercury Deposition in the Arctic

Ali

Patel

et al. 2023

J. Phys. Chem. A

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Elemental gaseous Hg is emitted into the atmosphere through various anthropogenic and natural processes. Mercury's different species and respective transport ranges, atmospheric physical and chemical transformations, and interaction with the earth’s surfaces all contribute to the global cycling of toxic mercury. Under sunlight, halogens, ozone, and nitro species oxidize the emitted elemental Hg to gaseous Hg (II) molecules, which deposit onto the snow and ice surfaces in the Arctic. To investigate the fate of deposited mercury, a quantum chemical investigation was conducted using first-principles density functional theory (DFT) to analyze the interaction between various mercury molecules and snow clusters of differing sizes. Results show that all oxidized mercury molecules: XHgY, BrHgOX, BrHgXO XHgOH, XHgO2H, and XHgNO2, with X, Y = Cl, Br, and I atoms have thermodynamically stable interactions with snow clusters. Further, the adsorption energy of all mercury molecules increases with increasing size of snow clusters. Additionally, the orientations of deposited mercury molecules on the cluster surface also influence the mercury–snow interactions.

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Water effect on CO2 absorption mechanism and phase change behavior in [N1111][Gly]/EtOH anhydrous biphasic absorbent: In density functional theory and molecular dynamics view

Jiang,

Gao,

Gao

et al. 2024

Chemical Engineering Journal

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Reaction mechanism and kinetics of the important but neglected reaction of Hg with NO2 at low temperature

Cited by 4 publications

References 40 publications

The Effect of Acid Gases on Elemental Hg Removal and Experimental Studies Accompanied by Quantum Chemical Calculations (DFT)

The Effect of Acid Gases on Elemental Hg Removal and Experimental Studies Accompanied by Quantum Chemical Calculations (DFT)

Quantum Chemical Investigation of Snow–Mercury Interactions and Their Implication of Mercury Deposition in the Arctic

Water effect on CO2 absorption mechanism and phase change behavior in [N1111][Gly]/EtOH anhydrous biphasic absorbent: In density functional theory and molecular dynamics view

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