Influence of natural gas composition on adsorption in calcite Nanopores: A DFT study

Elbashier, Elkhansa; Hussein, Ibnelwaleed A.; Carchini, Giuliano; Kasha, Ahmed; Berdiyorov, Golibjon

doi:10.1016/j.apsusc.2021.150940

Cited by 10 publications

(12 citation statements)

References 33 publications

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“…2 3 cos cos 4 3 (26) and the rate constant for nucleation is given by the following expression: Here σ is 0.1 J m −2 , 46 and Ω is 3.64 × 10 −29 m 3 . 47 Without a loss of generality, cos θ is considered as 1/2, that is, θ = 60°.…”

Section: Nucleation Kinetic Modelmentioning

confidence: 99%

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First Principle-based Rate Equation Theory for the Calcination Kinetics of CaCO₃ in Calcium Looping

Cai,

2024

Energy Fuels

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In this study, a first principle-based rate equation theory was developed to calculate CaCO 3 calcination kinetics in calcium looping. In density functional theory calculations for the reaction pathways of CaCO 3 , both the CaCO 3 decomposition surface reaction and structural transformation were calculated to satisfy the thermodynamic consistency. The reaction rate constant of CaCO 3 decomposition was obtained from the transition state theory (TST), which was based on the density functional theory (DFT) results and the partition function from the statistical mechanics. The surface reactions are described by a mean-field microkinetic rate equation. The nucleation of metastable CaO* to CaO crystals was considered, and a nucleation model was incorporated into the microkinetic rate equation to calculate the nucleation rate of metastable CaO* at the interface. The developed model underwent validation by employing a diverse range of experimental data at different temperatures, CO 2 partial pressures, residence times, and particle sizes.

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Section: Nucleation Kinetic Modelmentioning

confidence: 99%

“…Here σ is 0.1 J m −2 , 46 and Ω is 3.64 × 10 −29 m 3 . 47 Without a loss of generality, cos θ is considered as 1/2, that is, θ = 60°.…”

Section: Nucleation Kinetic Modelmentioning

confidence: 99%

First Principle-based Rate Equation Theory for the Calcination Kinetics of CaCO₃ in Calcium Looping

Cai,

2024

Energy Fuels

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“…Research has also shown that the electrical structure of a cluster is considerably altered by the molecular distribution of POMs on nanocarbons, demonstrating the need to examine and comprehend device efficiency at the molecular scale. [11] The capacity of POMs to conduct reversible multi-electron redox processes, however, makes them appealing for amperometric sensing applications, such as the detection of agricultural contaminants. This was reported by Ji and his colleagues.…”

Section: Introductionmentioning

confidence: 99%

“…As a result of the authors′ observations, it was found that NO 2 has a stronger bond with the sensing materials than other gases, which results in more charge transfer. Research has also shown that the electrical structure of a cluster is considerably altered by the molecular distribution of POMs on nanocarbons, demonstrating the need to examine and comprehend device efficiency at the molecular scale [11] . The capacity of POMs to conduct reversible multi‐electron redox processes, however, makes them appealing for amperometric sensing applications, such as the detection of agricultural contaminants.…”

Section: Introductionmentioning

confidence: 99%

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)

Doust Mohammadi,

Abbas,

Louis

et al. 2023

ChemistrySelect

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This study explores intermolecular interactions between the polyoxometalate (POM) compound, decatungstate acid, and CX2O (X=H, F, Cl, and Br). Initial optimizations were conducted using the PBE0 and M06‐2X /Lanl2DZ level of theory, renowned for adsorption studies. Computational results revealed a notable sequential increase in binding affinity for reactive compounds on POM surfaces optimized with PBE0, TPSSH, M06‐2X, CAM‐B3LYP, and ωB97XD/Lanl2Dz methods. Interestingly, the findings indicated a high binding affinity between reactive compounds and POM surfaces, affirming M06‐2X functional suitability for studying decatungstate acid interactions. Additionally, adsorption energy (Eads) values were negative, indicating stable adsorption processes. Careful examination of quantum theory of atoms in molecules (QTAIM), natural charge calculations, and hybridization calculations unveiled impressive intermolecular interactions, with non‐covalent interactions (NCIs) revealing deep blue iso‐surfaces in (CH2O@POM) and (CF2O@POM) complexes, indicating significant electrostatic force of interaction and presence of hydrogen bond interactions, enhancing POM surface‘s gas interaction capacity and smooth sensing. The analyzed complexes displayed slight increases in HOMO‐LUMO energy gap compared to POM, with the order of increase as follows: CH2O@POM (0.0819 eV)>CF2O@POM (0.0772 eV)>CBr2O@POM (0.0747 eV)>CCl2O@POM (0.0705 eV), suggesting POM′s suitability as an adsorbent. The study‘s major findings reveal the effective adsorption of CBr2O and CH2O facilitated by hydrogen bond interactions on the POM surface, making decatungstate acid a potential adsorbent for removing polluting gases from the atmosphere.

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“…Two-dimensional (2D) materials have attracted extensive research interest due to their excellent electronic, optical, mechanical, and thermal properties, such as ultra-high carrier mobility, adjustable band structure, wide spectral response, and gas-sensing characteristics, which facilitate the ultra-fast and highly sensitive detection ability of gas sensors. − Sensitive gas detection has become increasingly important in toxic gas detection and environmental monitoring in recent years. − Due to the low sensitivity or high working temperature of traditional sensors, their applications are limited. The demand for new sensitive materials to improve sensitivity and solve the other problems of gas sensors is becoming increasingly urgent.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of Ti-Deficient Ti₃C₂ MXene Nanosheets as NH₃ Gas Sensors

Cao

Liang

et al. 2022

ACS Appl. Nano Mater.

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Sensitive gas sensors are becoming increasingly important in toxic gas detection and environmental monitoring. The applications of conventional gas sensors are limited due to their low sensitivity or high operating temperature. MXenes with high conductivity are conducive to the rapid transmission of electrons and are suitable as highly sensitive NH3 gas sensors. Considering the limited research on the experimental details and sensing mechanism of MXene-based NH3 gas sensors, our research focuses on precisely controlling the atomic structure of MXenes to improve the performance of NH3 gas sensors. The atomic structures of a typical monolayer Ti3C2O2 MXene and its Ti-deficient counterpart as the NH3 gas sensor are systematically studied through first-principles calculations and the nonequilibrium Green’s function method. The Ti-deficient Ti3C2O2 MXene has a relatively stronger physical interaction with NH3 and is comparatively more suitable as a highly sensitive NH3 gas sensor. Atomic-level device simulations show that the current has a greater change when NH3 is adsorbed on the surface of Ti-deficient Ti3C2O2. These detailed calculations provide substantial theoretical support and a useful design scheme to improve the sensitivity of MXene-based gas sensors by deliberately introducing Ti vacancies in the MXene.

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Influence of natural gas composition on adsorption in calcite Nanopores: A DFT study

Cited by 10 publications

References 33 publications

First Principle-based Rate Equation Theory for the Calcination Kinetics of CaCO₃ in Calcium Looping

First Principle-based Rate Equation Theory for the Calcination Kinetics of CaCO₃ in Calcium Looping

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)

First-Principles Study of Ti-Deficient Ti₃C₂ MXene Nanosheets as NH₃ Gas Sensors

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Influence of natural gas composition on adsorption in calcite Nanopores: A DFT study

Cited by 10 publications

References 33 publications

First Principle-based Rate Equation Theory for the Calcination Kinetics of CaCO3 in Calcium Looping

First Principle-based Rate Equation Theory for the Calcination Kinetics of CaCO3 in Calcium Looping

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX2O (X=H, F, Cl, and Br)

First-Principles Study of Ti-Deficient Ti3C2 MXene Nanosheets as NH3 Gas Sensors

Contact Info

Product

Resources

About

First Principle-based Rate Equation Theory for the Calcination Kinetics of CaCO₃ in Calcium Looping

First Principle-based Rate Equation Theory for the Calcination Kinetics of CaCO₃ in Calcium Looping

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)

First-Principles Study of Ti-Deficient Ti₃C₂ MXene Nanosheets as NH₃ Gas Sensors