Insights into the influence mechanism of Mg2+ doping on hydration activity of kaolinite surface: A DFT calculation

Sun, Yu; Chen, Jun; Ge, Wei; Ling, Yunjia; Chu, Xinxia; Min, Fanfei

doi:10.1016/j.chemphys.2022.111576

Cited by 14 publications

(3 citation statements)

References 42 publications

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“…Adsorption of ammonia molecules is crucial in the initial stages of ammonification, and simulations can provide a theoretical basis for experiments. In recent years, first-principles calculations based on density functional theory have received increasing attention as an effective means to study surface reactions. − First-principles calculations are computational methods based on quantum mechanics and electronic structure theory for studying the properties and behaviors of materials. They are based on the most fundamental physical principles and describe the behavior of atoms and electrons in materials by solving the Schrödinger equation.…”

Section: Introductionmentioning

confidence: 99%

Adsorption Behavior of Ammonia on Strontium Bromide Surface: First-Principles Study

Wang,

Yan,

Pan

et al. 2024

Langmuir

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Thermochemical heat storage based on a gas–solid interaction is an effective long-term energy storage technology and is considered as one of the important technologies for the recovery of industrial waste heat and renewable energy sources such as solar energy. There are many working pairs used for thermochemical heat storage, among which ammonium halides are widely trusted for their good thermodynamic properties. It has attracted a lot of attention in the past decade, but it is still in the laboratory-scale research stage. In this study, the adsorption behavior of strontium bromide surfaces on the atomic scale is investigated using density functional theory with SrBr2/NH3 as the working pair. The optimal adsorption location of ammonia molecules on the strontium bromide surface is determined. Meanwhile, different metal atoms were doped to explore the microscopic factors affecting the adsorption. The energy barrier of the SrBr2/NH3 reaction was 4.507 kcal/mol, which was reduced to 4.145 kcal/mol after doping Mg. The thermodynamics of the Ca atoms doped with SrBr2 were significantly improved, with a reduction in the energy barrier to 0.727 kcal/mol. Comparing the three energy barrier results, Ca doping has a significant optimization effect on the thermal storage process. The results could provide relevant information for the investigation of thermochemical adsorption heat storage, provide insight into the adsorption mechanism of ammonium molecules on strontium bromide, and also facilitate the design of efficient composite adsorbents.

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Section: Introductionmentioning

confidence: 99%

Adsorption Behavior of Ammonia on Strontium Bromide Surface: First-Principles Study

Wang,

Yan,

Pan

et al. 2024

Langmuir

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“…Based on the characteristics of clay materials (such as surface hydrophilicity, 21 the ease of argillization, 22 surface negative electricity, 23 and the ability of forming impurity defects [lattice defects include point defects, line defects, and surface defects, among which impurity defects are one kind of point defects. ] 24 ), scholars pay more and more attention to the interface effect of clay minerals and have conducted a lot of related research by MD method 25 . However, the systematic review of the interface effect of clay minerals based on MD methods is relatively deficient at present.…”

Section: Introductionmentioning

confidence: 99%

“…24 ), scholars pay more and more attention to the interface effect of clay minerals and have conducted a lot of related research by MD method. 25 However, the systematic review of the interface effect of clay minerals based on MD methods is relatively deficient at present. Therefore, this paper mainly focuses on the following aspects: First, a brief summary of the development of MD method is given, and the main theoretical formulas are listed.…”

Section: Introductionmentioning

confidence: 99%

Application of molecular dynamics simulations in interface interaction of clay: Current status and perspectives

Chen

Chu

Cheng

et al. 2023

Asia-Pacific J Chem Eng

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To understand the research progress of molecular dynamics (MD) method in the field of clay minerals, the application of MD in the interface interaction of clay minerals is reviewed in this paper. MD simulations have become the indispensable means to study mineral interface effects. Clay minerals are common associated minerals with hydrophilic surface, the ease of argillization, negative electricity, and the ability of forming impurities and defects. They are widely concerned in the fields of mine wastewater treatment, fine clay mineral flotation, shale oil and gas exploitation, and so forth. In addition, clay minerals are considered as natural adsorbents due to their large specific surface area, but their complex interface interactions hinder their effective utilization. Therefore, it is particularly important to reveal the interaction mechanism of clay interface at the atomic/molecular level by means of software simulation technology. In this review, our focus is on the applications of MD method in the field of clay mineral interface interaction, such as clay/gas interface, clay/water interface, agents and clay/water interface, and mineral particle and clay/water interface. Furthermore, the history and shortcomings of MD simulation are summarized. The research and effective utilization of clay interface are summarized and prospected as well.

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Interactions between Mg2+-doped kaolinite and coal: Insights from DFT calculation and flotation

Sun

Liu

et al. 2022

Applied Surface Science

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Insights into the influence mechanism of Mg2+ doping on hydration activity of kaolinite surface: A DFT calculation

Cited by 14 publications

References 42 publications

Adsorption Behavior of Ammonia on Strontium Bromide Surface: First-Principles Study

Adsorption Behavior of Ammonia on Strontium Bromide Surface: First-Principles Study

Application of molecular dynamics simulations in interface interaction of clay: Current status and perspectives

Interactions between Mg2+-doped kaolinite and coal: Insights from DFT calculation and flotation

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