Density functional study of hydrogen sulfide adsorption mechanism on activated carbon

Shen, Fenghua; Liu, Jing; Zhang, Zhen; Dong, Yuchen; Gu, Chenkai

doi:10.1016/j.fuproc.2017.11.026

Cited by 108 publications

(57 citation statements)

References 49 publications

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“…Molecular quantum calculations were performed to calculate the interactions of the chelated linkers with CO 2 molecules. The M06 functional with the D3 corrections was applied to these calculations along with the 6‐311++G ** basis set.…”

Section: Models and Methodsmentioning

confidence: 99%

Chelation of transition metals into MOFs as a promising method for enhancing CO₂ capture: A computational study

Liu

et al. 2019

AIChE Journal

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Metal organic frameworks (MOFs) are one kind of promising porous materials for CO 2 capture and separation. In this work, the chelation of the first-row transition metals (from Sc to Zn) into MOFs was proposed to enhance its CO 2 adsorption capacity. The adsorption mechanisms and adsorption capacities of CO 2 in the chelated MOFs were explored by using quantum mechanical calculation and QM-based grand canonical Monte Carlo simulations. The results show that the chelation of transition metals can significantly improve the adsorption capacity of CO 2 in MOFs, especially at low pressure. Among the first row transition metals, the chelation of Mn(II), Fe(II), Co(II), Ni(II), Cu(II), and Zn(II) gives higher binding energies than other transition metals. The chelation of Mn(II) into MOFs shows the highest uptake amount at low pressure. The CO 2 uptake amounts in UiO(bpydc)-MnCl 2 and BPV-MOF-MnCl 2 are about six times higher than the original counterparts at 298 K and 100 kPa. Based on this significant enhancement, the chelation of transition metals in MOFs provides an efficient approach for enhancing CO 2 capture.

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Section: Models and Methodsmentioning

confidence: 99%

Chelation of transition metals into MOFs as a promising method for enhancing CO₂ capture: A computational study

Liu

et al. 2019

AIChE Journal

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“…4 is a partial structural model of Cu(II) adsorption by activated-carbon (H atoms have been omitted). 13,21,36 The common coordination number of copper(II) is 4. It can easily coordinate with pyridine nitrogen atoms on four adjacent six-membered rings to form a planar square structure.…”

Section: Ft-ir and Xpsmentioning

confidence: 99%

“…10 It is generally believed that aer pyrolysis or chemical modication, the nitrogen and oxygen functional groups on the surface of adsorbent materials can contribute to the complexation of heavy metal ions, thereby signicantly enhancing the adsorption properties. [11][12][13][14] Activated carbon modications can be divided into dry and wet methods. Dry process was to modify activated carbon by pyrolysis in an atmosphere of ammonia, ozone and other gases.…”

Section: Introductionmentioning

confidence: 99%

Study of the modification mechanism of heavy metal ions adsorbed by biomass-activated carbon doped with a solid nitrogen source

et al. 2019

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“…The success of various technologies and H2S removal methods has been proven by several research [1,2,37]. However, the method or technique that is often used and successfully applied is by the use of activated carbon through the mechanism of adsorption [40][41][42]. It is known that some parts of plants such as oil palm, coconut shell and red pine can be used as adsorbents [10].…”

Section: Polymer Formationmentioning

confidence: 99%

Potential Use of Banana Plant (Musa spp.) as Bio-sorbent Materials for Controlling Gaseous Pollutants

2019

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The use of organic waste as bio-sorbent has been carried out by many researchers in the world. Furthermore, the utilization of plants for treating wastewater is also commonly found in various environmental applications. Nevertheless, a review of the ability of banana plants (Musa spp.) as bio-sorbent to eliminate gaseous pollutants is rarely found and has not been fully understood. In this paper, lignocellulosic biomass from banana plants (bark, stem, leaves, peels, etc) was identified and reviewed. Sorption potential was discussed and taken from various literature which then evaluated to discuss the potential and ability of banana plants as sorbent material for treating gaseous pollutants. Assessment and measurement methods were also discussed to obtain the best sorbent in removing gaseous pollutants. This research was conducted by reviewing scientific articles that discussed the use of lignocellulosic materials derived from banana plants for absorbing various gases. Almost all articles described the manufacture of adsorbents from banana plants that were used to treat wastewater but not many researchers have tried to develop a commercially adsorbent for gas-shaped pollutants. This research is expected to provide essential information for the readers to develop advanced materials used to control environmental pollution especially gaseous pollutants.

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Density functional study of hydrogen sulfide adsorption mechanism on activated carbon

Cited by 108 publications

References 49 publications

Chelation of transition metals into MOFs as a promising method for enhancing CO₂ capture: A computational study

Chelation of transition metals into MOFs as a promising method for enhancing CO₂ capture: A computational study

Study of the modification mechanism of heavy metal ions adsorbed by biomass-activated carbon doped with a solid nitrogen source

Potential Use of Banana Plant (Musa spp.) as Bio-sorbent Materials for Controlling Gaseous Pollutants

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Density functional study of hydrogen sulfide adsorption mechanism on activated carbon

Cited by 108 publications

References 49 publications

Chelation of transition metals into MOFs as a promising method for enhancing CO2 capture: A computational study

Chelation of transition metals into MOFs as a promising method for enhancing CO2 capture: A computational study

Study of the modification mechanism of heavy metal ions adsorbed by biomass-activated carbon doped with a solid nitrogen source

Potential Use of Banana Plant (Musa spp.) as Bio-sorbent Materials for Controlling Gaseous Pollutants

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Chelation of transition metals into MOFs as a promising method for enhancing CO₂ capture: A computational study

Chelation of transition metals into MOFs as a promising method for enhancing CO₂ capture: A computational study