Copper(II) adsorption on the kaolinite(001) surface: Insights from first-principles calculations and molecular dynamics simulations

Kong, Xiang‐Ping; Wang, Juan

doi:10.1016/j.apsusc.2016.07.112

Cited by 46 publications

(10 citation statements)

References 47 publications

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“…The radial distribution function g(r) was used to calculate the relationship between the density variation of the guest molecule (CO 2 , CH 4 ) and its distance to the surface of kaolinite [37].…”

Section: Interaction Potential Modelmentioning

confidence: 99%

Effect of Pressure and Temperature on CO2/CH4 Competitive Adsorption on Kaolinite by Monte Carlo Simulations

et al. 2020

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The adsorption of CO2 and CO2/CH4 mixtures on kaolinite was calculated by grand canonical Monte Carlo (GCMC) simulations with different temperatures (283.15, 293.15, and 313.15 K) up to 40 MPa. The simulation results show that the adsorption amount of CO2 followed the Langmuir model and decreased with an increasing temperature. The excess adsorption of CO2 increased with an increasing pressure until the pressure reached 3 MPa and then decreased at different temperatures. The S C O 2 / C H 4 decreased logarithmically with increasing pressure, and the S C O 2 / C H 4 was lower with a higher temperature at the same pressure. The interaction energy between CO2 and kaolinite was much higher than that between CH4 and kaolinite at the same pressure. The interaction energy between the adsorbent and adsorbate was dominant, and that between CO2 and CO2 and between CH4 and CH4 accounted for less than 20% of the total interaction energy. The isothermal adsorption heat of CO2 was higher than that of CH4, indicating that the affinity of kaolinite to CO2 was higher than that of CH4. The strong adsorption sites of carbon dioxide on kaolinite were hydrogen, oxygen, and silicon atoms, respectively. CO2 was not only physically adsorbed on kaolinite, but also exhibited chemical adsorption. In gas-bearing reservoirs, a CO2 injection to displace CH4 and enhance CO2 sequestration and enhanced gas recovery (CS-EGR) should be implemented at a low temperature.

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Section: Interaction Potential Modelmentioning

confidence: 99%

Effect of Pressure and Temperature on CO2/CH4 Competitive Adsorption on Kaolinite by Monte Carlo Simulations

et al. 2020

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“…Therefore, information about the interaction of H and the surface can be obtained by analyzing the Mulliken charge before and after adsorption. The Mulliken analysis was investigated through the projection of the plane-wave solutions onto a localized basis set [ 38 , 39 , 40 , 41 ]. The charge population was analyzed on B3 as it was the most stable structure in Termination I following geometry optimization.…”

Section: Resultsmentioning

confidence: 99%

A First Principles Study of H2 Adsorption on LaNiO3(001) Surfaces

Pan

Chen

et al. 2017

Materials

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The adsorption of H2 on LaNiO3 was investigated using density functional theory (DFT) calculations. The adsorption sites, adsorption energy, and electronic structure of LaNiO3(001)/H2 systems were calculated and indicated through the calculated surface energy that the (001) surface was the most stable surface. By looking at optimized structure, adsorption energy and dissociation energy, we found that there were three types of adsorption on the surface. First, H2 molecules completely dissociate and then tend to bind with the O atoms, forming two –OH bonds. Second, H2 molecules partially dissociate with the H atoms bonding to the same O atom to form one H2O molecule. These two types are chemical adsorption modes; however, the physical adsorption of H2 molecules can also occur. When analyzing the electron structure of the H2O molecule formed by the partial dissociation of the H2 molecule and the surface O atom, we found that the interaction between H2O and the (001) surface was weaker, thus, H2O was easier to separate from the surface to create an O vacancy. On the (001) surface, a supercell was constructed to accurately study the most stable adsorption site. The results from analyses of the charge population; electron localization function; and density of the states indicated that the dissociated H and O atoms form a typical covalent bond and that the interaction between the H2 molecule and surface is mainly due to the overlap-hybridization among the H 1s, O 2s, and O 2p states. Therefore, the conductivity of LaNiO3(001)/H2 is stronger after adsorption and furthermore, the conductivity of the LaNiO3 surface is better than that of the LaFeO3 surface.

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“…All atoms were relaxed to their equilibrium position, where the optimization period always changed to a final convergence of less than 5.0 × 10 −6 eV/atom. The forces on all atoms were minimized to less than 0.01 eV/Å, stress was clobbered to 0.01 GPa on each atom, and the displacement was converted to 5 × 10 −4 Å [15]. Using the Broyden-Fletcher-Goldfarb-Shannon (BFGS) algorithm to automatically relax the internal coordinates of the atom means that the system can always be minimized.…”

Section: Methods Of Calculationmentioning

confidence: 99%

Investigation on Stranski–Krastanow (SK) Growth Mode of Ag Coating in Cu/Ag Core-Shell Composites

Wan

Wang

et al. 2020

Coatings

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Cu/Ag core-shell composite was synthesized by the replacement-reduction method and was applied to the catalytic field. The specimens were analyzed by X-ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscope (TEM). The growth mechanism was investigated by the first-principles calculation, including the density of states, Mulliken population, and electronic structures. By comparing the calculation and characterization, it is concluded that the difference in interfacial properties leads to the growth of silver on the copper surface in the Stranski–Krastanow (SK) mode.

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Copper(II) adsorption on the kaolinite(001) surface: Insights from first-principles calculations and molecular dynamics simulations

Cited by 46 publications

References 47 publications

Effect of Pressure and Temperature on CO2/CH4 Competitive Adsorption on Kaolinite by Monte Carlo Simulations

Effect of Pressure and Temperature on CO2/CH4 Competitive Adsorption on Kaolinite by Monte Carlo Simulations

A First Principles Study of H2 Adsorption on LaNiO3(001) Surfaces

Investigation on Stranski–Krastanow (SK) Growth Mode of Ag Coating in Cu/Ag Core-Shell Composites

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