Adsorption of Zn(II) on the kaolinite(001) surfaces in aqueous environment: A combined DFT and molecular dynamics study

Wang, Qiang; Kong, Xiang‐Ping; Zhang, Baohua; Wang, Juan

doi:10.1016/j.apsusc.2017.04.062

Cited by 41 publications

(8 citation statements)

References 51 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Si NMR was used to developed supercell (5 × 3 × 1) model [55,56] . Materials Studio provided a unit cell model of clay minerals, and after initial relaxation, the relaxed structure's properties accord with experimental data [57][58][59] .…”

Section: Bulk and Surface Models Of Clay Mineralmentioning

confidence: 73%

Molecular simulation in surface hydration of clay minerals: a review of theory and applications

Min¹,

Wang²,

Liu³

et al. 2022

Miner Miner Mater

View full text Add to dashboard Cite

Clay minerals, which are prevalent gangue minerals, are found in tailings and beneficiation effluent after the extraction of valuable minerals. The surface of clay mineral particles is easy to hydrate, which makes it the main factor restricting tailings separation and wastewater treatment. However, the microscopic mechanism of clay mineral particle surface hydration is not yet systematic. In recent years, with the development of molecular simulation theory and the improvement of computational efficiency, density functional theory (DFT) and molecular dynamics (MD) have gradually become a powerful tool for studying the surface hydration of clay mineral particles, which provides new insight into the interaction between the crystal structures of clay minerals and the interfacial interaction in surface hydration of clay mineral particles at the molecular or atomic levels. This article first reviews the basic theory of DFT and MD, then reviews the research progress on clay mineral surface hydration. From the perspective of molecular simulation, a comprehensive discussion of the clay mineral phase structure, the establishment of the supercell surface model, the clay-water interface interaction and the limitations of molecular simulation was conducted. Water molecules can adsorb with different mineral surfaces in slime water through hydrogen bond, which is the basis of surface hydration mechanism. The hydration layer is composed of three water layers with different densities, with a thickness of about 8-10 Å. Water and ions form hydrate cations, which are adsorbed on the surface of clay minerals, change the structure of water layer on the surface of minerals. This article ends with a brief discussion of conclusions and perspectives.

show abstract

Section: Bulk and Surface Models Of Clay Mineralmentioning

confidence: 73%

Molecular simulation in surface hydration of clay minerals: a review of theory and applications

Min¹,

Wang²,

Liu³

et al. 2022

Miner Miner Mater

View full text Add to dashboard Cite

show abstract

“…HMs also decrease CO 2 fixation by downregulating the activity of RuBisCO due to damaged chloroplast and condensation of grana and lamella under Cd stress (Guo et al, 2016;Paunov et al, 2018). HMs also decrease nutrient and water uptake due to altered stomata activity and transpiration rate, causing a significant reduction in growth ( (Hussain et al, 2013;Wang et al, 2017). Moreover, HMs reduce transpiration rate (Chandra and Kang, 2016), reduce stomatal activity, and cause significant growth loss (Tavallali, 2017).…”

Section: Plant's Responses To Heavy Metalsmentioning

confidence: 99%

“…The concentration of Zn in soil solution is significantly affected by different factors, including soil pH, soil organic matter (SOM), moisture contents, clay minerals, clay minerals, and carbonates (Wang et al, 2017). The carbonates and Fe oxides play a critical role in the dynamics of Zn in soil, affecting Zn availability to plants (Komárek et al, 2018;Moreno-Lora and Delgado, 2020).…”

Section: Modification Of Soil Propertiesmentioning

confidence: 99%

The role of zinc to mitigate heavy metals toxicity in crops

Hassan

Nawaz

Mahmood

et al. 2022

Front. Environ. Sci.

View full text Add to dashboard Cite

Heavy metal (HM) contamination is a serious concern across the globe, and in recent times, HMs’ intensity has significantly increased, posing a serious threat to crop growth and productivity. Heavy metals pose serious health issues in humans by entering the human food chains. Therefore, it is direly needed to reduce the effects of HMs on plants and humans by adapting appropriate practices. In this context, application of micronutrients can be an essential practice to mitigate the toxic effects of HMs. Zinc (Zn) is a crucial nutrient needed for plant growth, and Zn application reduced the HM-induced toxicity in plants. This review highlights Zn’s role in mitigating the HMs toxicity in plants. We have systematically described the potential mechanisms mediated by Zn to mitigate HMs in plants. Zinc application reduced the HMs uptake and translocation plants, which is considered an essential mechanism of HM stress tolerance. Zn application also improves membrane stability, plant water relationship, nutrient uptake, photosynthetic performance, osmolytes accumulation, anti-oxidant activities, and gene expression. In addition to this, the Zn application substantially improves photosynthesis by enhancing the synthesis of photosynthetic pigments, photosystem activities, enzymatic activities, and maintaining photosynthetic apparatus structure, ensuring better growth under HM stress. Therefore, Zn nutrition could improve the plant performance under HM stress by modulating the plant’s physiological and biochemical functioning, anti-oxidant activities, osmolytes accumulation, and gene expression.

show abstract

“…Zhang et al 21 studied the intercalation modification mechanism of kaolinite and found that the adsorption capacity was greatly increased. Wang et al 22 studied the adsorption of Zn(II) on the surface of kaolinite (001). In this work, the bonding mechanisms between Zn(II), Pb(II), Cu(II), and O-containing functional groups on the surface of kaolinite were explored through batch experiments and simulation calculations, and important factors affecting the adsorption rates, such as pH, initial concentration, adsorption time, and temperature, are discussed.…”

Section: Introductionmentioning

confidence: 99%

Comparison of microscopic adsorption characteristics of Zn(II), Pb(II), and Cu(II) on kaolinite

Kai-bin

Chen

et al. 2022

Sci Rep

View full text Add to dashboard Cite

In this research, kaolinite was used to investigate the comparative adsorption of copper, lead, and zinc ions through batch control experiments and first principles calculations. Different adsorption conditions were considered as the effect of solution acidity, initial concentration of ions, and contact shaking time. The adsorption system isotherms and kinetic studies were better agreed with the Langmuir and pseudo-second-order kinetic models. They reached adsorption equilibrium within two hours and maximum adsorption capacities of Zn(II), Pb(II), and Cu(II) on kaolinite were 15.515, 61.523, and 44.659 mg/g, respectively. In addition, the microscopic adsorption changes of Zn(II), Pb(II), and Cu(II) on kaolinite were characterized using X-ray diffraction, Fourier transform infrared spectroscopy, and scanning electron microscopy with energy dispersive X-ray spectroscopy. The results showed that Zn(II), Pb(II), and Cu(II) were most likely to be adsorbed on the kaolinite surface. Furthermore, the adsorption mechanism of [Zn(OH)]+, [Pb(OH)]+, and [Cu(OH)]+ on the kaolinite (001) surface was systematically studied through first-principles density functional calculations. The adsorption characteristics of different ions were evaluated by calculating the adsorption energy of the equilibrium adsorption configuration, state density, and electron density. The adsorption energy of [Zn(OH)]+, [Pb(OH)]+, and [Cu(OH)]+ were − 0.49, − 1.17, and − 1.64 eV, respectively. The simulation results indicated that new hybrid orbitals were formed between the metal ions and O atoms on the kaolinite surface, with electron transfer occurring the adsorption processes. The charge transfer direction for [Pb(OH)]+ was opposite those for [Zn(OH)]+ and [Cu(OH)]+. [Zn(OH)]+ was more likely to form polydentate complexes with hydroxyl groups on the kaolinite surface than [Cu(OH)]+ and [Pb(OH)]+. This work further elucidated the interaction mechanism between the adsorption systems and provided fundamental theoretical support for the structural modification and optimization of kaolinite, such as increasing the layer spacing of kaolinite and introducing other active groups on its surface to improve the adsorption capacity of heavy metal ions in water treatment and soil remediation.

show abstract

Adsorption of Zn(II) on the kaolinite(001) surfaces in aqueous environment: A combined DFT and molecular dynamics study

Cited by 41 publications

References 51 publications

Molecular simulation in surface hydration of clay minerals: a review of theory and applications

Molecular simulation in surface hydration of clay minerals: a review of theory and applications

The role of zinc to mitigate heavy metals toxicity in crops

Comparison of microscopic adsorption characteristics of Zn(II), Pb(II), and Cu(II) on kaolinite

Contact Info

Product

Resources

About