Adsorption Properties of Halloysite Modified Acrylamide/Quince Seeds-Based Hydrogel: Experimental and DFT Investigation

Abdollahizad, Ghazal; Valadi, Farshad Mirzaee; Akbarzadeh, Elham; Gholami, Mohammad Reza

doi:10.1007/s10924-022-02537-8

Cited by 8 publications

(4 citation statements)

References 67 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Our aim was to enhance our comprehension of the adsorption process of CH 4 , N 2 , and CO 2 molecules on asphaltene. DFT calculations were performed using Gaussian 09 software based on simulations from previous studies [29][30][31] . Analyzes such as theoretical reactivity parameters (hardness, chemical potential, and electrophilicity) and ESP maps were obtained using the B3LYP exchange-correlation functional and 6-311++G(d,p) basis set.…”

Section: Density Functional Theorymentioning

confidence: 99%

See 1 more Smart Citation

Competitive adsorption of CO2, N2, and CH4 in coal-derived asphaltenes, a computational study

Valadi,

Pasandideh-Nadamani,

Rezaee

et al. 2024

Sci Rep

Self Cite

View full text Add to dashboard Cite

Greenhouse gases are major contributors to global warming, and their concentration is increasing due to the widespread use of fossil fuels. Coal bed methane (CBM) offers a potential solution to this issue. However, the gas adsorption mechanisms of CBM, particularly in the context of coal-derived asphaltenes, are not fully understood. This study provides a comprehensive theoretical investigation of the competitive adsorption of carbon dioxide (CO$$_2$$ 2 ), methane (CH$$_4$$ 4 ), and nitrogen (N$$_2$$ 2 ) in the processes of CO$$_2$$ 2 - and N$$_2$$ 2 -enhanced coalbed methane recovery, with a focus on coal-derived asphaltenes functionalized with CH$$_4$$ 4 , NH, O, and S groups. Using the Grand Canonical Monte Carlo (GCMC) simulation method and performing Molecular Dynamics (MD) simulations, we studied the adsorption process. To investigate the electronic effects and nature of the interactions, we performed density functional theory (DFT) calculations. The adsorption energy values and non-covalent interactions (NCI) for the adsorption of gases signify the physical adsorption (van der Waals interaction), with CO$$_2$$ 2 exhibiting the highest (absolute) adsorption energy. The Monte Carlo results indicated that elevated temperatures led to a reduction in adsorption capacity. Coal-derived asphaltenes demonstrated greater selectivity for CO$$_2$$ 2 compared to CH$$_4$$ 4 and N$$_2$$ 2 in competitive adsorption, especially at elevated temperatures. Our findings highlight the significant potential of our asphaltene model, not only in mitigating CO$$_2$$ 2 greenhouse gas emissions but also in recovering CH$$_4$$ 4 , which is a valuable resource.

show abstract

Section: Density Functional Theorymentioning

confidence: 99%

“…The chemical potential is an indicator of the stability of the system and shows the tendency of the system to remain in its current conditions 50 . Koopman's theory calculates the chemical potential and hardness using the following equations 31 :…”

Section: Theoretical Reactivity Parameters and Molecular Electrostati...mentioning

confidence: 99%

Competitive adsorption of CO2, N2, and CH4 in coal-derived asphaltenes, a computational study

Valadi,

Pasandideh-Nadamani,

Rezaee

et al. 2024

Sci Rep

Self Cite

View full text Add to dashboard Cite

show abstract

“…Clay minerals are investigated by their cation exchange capacity (CEC) owing to their constant negative charge on their surfaces. Clay minerals are also classified into several types such as 2:1 type (vermiculite (Salih et al, 2022 ) and smectite (Gamboni et al, 2022 )), 1:1 type (halloysite (Abdollahizad et al, 2022 ) and kaolinite (Al-Hussaini et al, 2017 )), and 2:1:1 type (chlorite (Xue et al, 2021 )). In the case of the 2:1 type, the negative charge is balanced by cationic counter-ions occupying interlayer space.…”

Section: Clays and Clay Mineralsmentioning

confidence: 99%

A comprehensive review on sustainable clay-based geopolymers for wastewater treatment: circular economy and future outlook

Maged

El-Fattah

Kamel

et al. 2023

Environ Monit Assess

View full text Add to dashboard Cite

In the present era of significant industrial development, the presence and dispersal of countless water contaminants in water bodies worldwide have rendered them unsuitable for various forms of life. Recently, the awareness of environmental sustainability for wastewater treatment has increased rapidly in quest of meeting the global water demand. Despite numerous conventional adsorbents on deck, exploring low-cost and efficient adsorbents is interesting. Clays and clays-based geopolymers are intensively used as natural, alternative, and promising adsorbents to meet the goals for combating climate change and providing low carbon, heat, and power. In this narrative work, the present review highlights the persistence of some inorganic/organic water pollutants in aquatic bodies. Moreover, it comprehensively summarizes the advancement in the strategies associated with synthesizing clays and their based geopolymers, characterization techniques, and applications in water treatment. Furthermore, the critical challenges, opportunities, and future prospective regarding the circular economy are additionally outlined. This review expounded on the ongoing research studies for leveraging these eco-friendly materials to address water decontamination. The adsorption mechanisms of clays-based geopolymers are successfully presented. Therefore, the present review is believed to deepen insights into wastewater treatment using clays and clays-based geopolymers as a groundbreaking aspect in accord with the waste-to-wealth concept toward broader sustainable development goals.

show abstract

“…Recently, the use of the DFT method has been considered to study the molecular interaction of various organic compounds, including dyes, with matrices of different chemical natures, such as hydrogels, porous nanoadsorbents, nanomembranes, and pure or doped metal oxides [ 7 , 8 , 9 , 10 ]. One of the main objectives of these studies has been to explain at the molecular level the mechanisms of surface adsorption of such compounds to promote future technological and environmental applications [ 11 , 12 , 13 , 14 ].…”

Section: Introductionmentioning

confidence: 99%

La3+’s Effect on the Surface (101) of Anatase for Methylene Blue Dye Removal, a DFT Study

2022

View full text Add to dashboard Cite

Density functional theory (DFT) is a widely used method for studying matter at the quantum level. In this study, the surface (101) of TiO2 (anatase phase) was considered to develop DFT calculations and explain the effect of lanthanum ion (La3+) on the electronic properties, adsorption capacity, and photocatalytic activity of this semiconductor. Due to the presence of the La3+ ion, the bandgap energy value of La/TiO2 (2.98 eV) was lower than that obtained for TiO2 (3.21 eV). TDOS analysis demonstrated the presence of hybrid levels in La/TiO2 composed mainly of O2p and La5d orbitals. The chemical nature of the La-O bond was estimated from PDOS analysis, Bader charge analysis, and ELF function, resulting in a polar covalent type, due to the combination of covalent and ionic bonds. In general, the adsorption of the methylene blue (MB) molecule on the surface (101) of La/TiO2 was energetically more favorable than on the surface (101) of TiO2. The thermodynamic stability of doping TiO2 with lanthanum was deduced from the negative heat-segmentation values obtained. The evidence from this theoretical study supports the experimental results reported in the literature and suggests that the semiconductor La/TiO2 is a potential catalyst for applications that require sunlight.

show abstract

Adsorption Properties of Halloysite Modified Acrylamide/Quince Seeds-Based Hydrogel: Experimental and DFT Investigation

Cited by 8 publications

References 67 publications

Competitive adsorption of CO2, N2, and CH4 in coal-derived asphaltenes, a computational study

Competitive adsorption of CO2, N2, and CH4 in coal-derived asphaltenes, a computational study

A comprehensive review on sustainable clay-based geopolymers for wastewater treatment: circular economy and future outlook

La3+’s Effect on the Surface (101) of Anatase for Methylene Blue Dye Removal, a DFT Study

Contact Info

Product

Resources

About