Analysis of SO₂ Physisorption by Edge-Functionalized Nanoporous Carbons Using Grand Canonical Monte Carlo Methods and Density Functional Theory: Implications for SO₂ Removal Article Swipe

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Ruyi Zhao , Guodong Liu , Guohua Wei , Jihui Gao , Huilin Lu ·

YOU? · · 2021 · Open Access · · DOI: https://doi.org/10.1021/acsomega.1c05000

Nanoporous carbons (NPCs) are ideal materials for the dry process of flue gas desulfurization (FGD) due to their rich pore structure and high specific surface area. To study the effect of edge-functionalized NPCs on the physisorption mechanism of sulfur dioxide, different functional groups were embedded at the edge of NPCs, and the physisorption behavior was simulated using the grand canonical Monte Carlo method (GCMC) combined with density functional theory (DFT). The results indicated that the insertion of acidic oxygenous groups or basic nitrogenous groups into NPCs could enhance the physisorption of SO₂. The influence of edge functionalization on the pore structure of NPCs is also analyzed. To further explore the interaction in the adsorption process, the van der Waals (vdW) interaction and electrostatic interaction between the SO₂ molecule and the basic structural unit (BSU) were investigated. Simulated results showed that edge functionalization had limited influence on vdW interaction and did not significantly change the distribution characteristics of vdW interaction. According to the study on electrostatic interaction, edge functionalization was found to promote inhomogeneity of the surface charge of the adsorbent, enhance the polarity of the adsorbent, and thus enhance the physisorption capacity of SO₂. More importantly, we provide an idea for studying the difference in adsorption capacity caused by different functional groups connected to carbon adsorbents.

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Physisorption Nanoporous Density functional theory Surface modification Adsorption van der Waals force Grand canonical ensemble Computational chemistry Chemistry Materials science Chemical physics Chemical engineering Nanotechnology Molecule Monte Carlo method Physical chemistry Organic chemistry Engineering Statistics Mathematics

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Type: article
Language: en
Landing Page: https://doi.org/10.1021/acsomega.1c05000
PDF: https://pubs.acs.org/doi/pdf/10.1021/acsomega.1c05000
OA Status: gold
Cited By: 9
References: 59
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Title: Analysis of SO₂ Physisorption by Edge-Functionalized Nanoporous Carbons Using Grand Canonical Monte Carlo Methods and Density Functional Theory: Implications for SO₂ Removal

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Language: en

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Publication year: 2021

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Publication date: 2021-11-30

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Authors: Ruyi Zhao, Guodong Liu, Guohua Wei, Jihui Gao, Huilin Lu

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Landing page: https://doi.org/10.1021/acsomega.1c05000

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Concepts: Physisorption, Nanoporous, Density functional theory, Surface modification, Adsorption, van der Waals force, Grand canonical ensemble, Computational chemistry, Chemistry, Materials science, Chemical physics, Chemical engineering, Nanotechnology, Molecule, Monte Carlo method, Physical chemistry, Organic chemistry, Engineering, Statistics, Mathematics

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Cited by: 9

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Analysis of SO2 Physisorption by Edge-Functionalized Nanoporous Carbons Using Grand Canonical Monte Carlo Methods and Density Functional Theory: Implications for SO2 Removal Article Swipe

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Analysis of SO₂ Physisorption by Edge-Functionalized Nanoporous Carbons Using Grand Canonical Monte Carlo Methods and Density Functional Theory: Implications for SO₂ Removal Article Swipe