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Adsorption energy
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The HKUST-1 was synthesized through a straightforward methodology, and its structure was confirmed by various characterization employing a range of techniques, including X-ray diffraction (XRD), scanning electron microscopy (SEM) with Energy Dispersive X-ray analysis (EDX), and N2 adsorption/desorption.
8p
viambani
18-06-2024
3
0
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In this work, Al-doped ZnO and Fe-doped ZnO nanoparticles have been synthesized through the coprecipitationannealing method to create new and safer UV filters for sunscreen. The effects of metal doping on phase composition, crystal structure, surface morphology, specific surface area, and elemental composition were characterized by X-ray diffraction, Raman spectroscopy, field emission electron scanning microscopy, nitrogen adsorption-desorption experiments and energy-dispersive X-ray spectroscopy, respectively.
8p
dianmotminh02
03-05-2024
2
1
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This global minimum structure has the shape of a tetragonal bipyramid having two Sc atoms at two tops of pyramids binding with one edge of Ge-Ge. The ground electronic state of the global minimum isomer is the 2B2 state in the C2v symmetry. The most stable isomer of Sc2Ge6 − has been used to study the CO adsorption. The calculated results indicate that the Sc2Ge6 − cluster has a good interaction with the CO molecule. The adsorption positions are around the Sc atom with two stable models include adsorbing the C atom and adsorbing both the C and O atoms of the CO molecule.
7p
dianmotminh02
03-05-2024
2
1
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A thermochemical model was developed to calculate the H2 adsorption isotherm of the original Mg-MOF-74 framework, and its computationally designed isoreticular employing the adsorption energies and vibrational frequencies obtained from density functional theory calculations as input variables. The model reasonably replicates the experimental adsorption isotherm of the original framework at -196˚C within the pressure range up to 1 bar
13p
dianmotminh02
03-05-2024
3
1
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In this work, a bimetallic Ni-Cu-BDC metal-organic framework system was developed via solvent thermal approach with using an organic ligand recycled from waste plastic. The physical properties of Cu-BDC and bimetallic Ni-Cu-BDC were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX) and N2 isotherms adsorption-desorption (BET).
6p
dianmotminh02
03-05-2024
3
1
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Ebook "Biotechnology and biochemical engineering: Select proceedings of ICACE 2015" serves to highlight the seamless integration of the sciences leading to sustainable technologies. Chemical engineering is one of the major disciplines catering to the societal needs in the fields of energy, environment and materials. The chapters of this book have been selected to encompass the latest in industrial biotechnology and biochemical engineering principles and applications.
233p
lamquandat
28-12-2023
2
2
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The adsorption of toxic gas molecules on Xenes (X = Si, Ge, Sn) has been studied by density functional theory (DFT). The optimized adsorption site of the adsorbates (CO, CO2, NO2) on Xenes (X = Si, Ge, Sn), the corresponding adsorption energies, band gap, band structure, and density of states of silicene, germanene, and stanene are discussed.
15p
visharma
20-10-2023
6
2
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Mesoporous TiO2 mixed with NiTiO3 at various concentrations was synthesized by combining solegel and eco-friendly hydrothermal methods. The properties of the NiTiO3eTiO2 (NTOeTi) photocatalyst were characterized using Х-ray diffraction, Raman spectroscopy, scanning electron microscopy, Fouriertransform infrared spectroscopy, BrunauereEmmetteTeller adsorption, energy dispersive X-ray, and UV evis absorption spectra techniques.
8p
viberbers
09-08-2023
7
3
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Apatite ore from Lao Cai province (Viet Nam) has large reserves and low cost which was purified by a simple chemical method. Apatite ore and purified one were characterized for their molecular structure, phase component, specific surface area, element component, and morphology by Infrared (IR), X-ray Diffraction (XRD), Brunauer-Emmett-Teller (BET), Energy Dispersive X-ray (EDX), and Scanning Electron Microscope (SEM) methods.
17p
vidudley
20-02-2023
3
2
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Density Functional based Tight-binding method with dispersion corrections and Molecular Dynamics (MD) simulations were performed to study the carbon dioxide (CO2) adsorption process on a metal-organic framework (IRMOF-1). The adsorption centers, adsorption energy, adsorption capacity, diffusion coefficient, and the effect of temperature on the adsorption process have been thoroughly examined and elucidated.
11p
vidudley
20-02-2023
5
2
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CO adsorption on the Cu(211) surface was investigated using energy, geometry and vibrational data, which were produced through periodic DFT computations. Adsorption on the (111) terrace, as well as the previously reported top and bridge sites of the stepedges, was studied at 0.25, 0.33, 0.50, 0.66, 0.75, and 1.00 monolayer (ML) CO coverage. Results showed that up to and including 0.50 ML, on-top or bridge adsorption is preferred on the step-edges.
13p
lyhuyenthu
31-01-2023
3
2
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In this study, structural, thermal, and hydrogen (H2 ) adsorption properties of natural analcime-rich zeolite tuff (A) from Trakya (Turkey) and that of acid-treated forms investigated. Analcime mineral was treated with 0.1, 0.5, 1, 2, and 3 M HCl solutions at 80 °C for 5 h.
12p
lyhuyenthu
31-01-2023
8
2
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Zirconium-2,6-naphthalenedicarboxylate metal-organic framework (Zr-NDC MOF) was prepared using ultrasound-assisted synthesis and tested for the adsorptive removal of crystal violet (CV) dye from aqueous solution. The pristine Zr-NDC was characterized using powder X-ray diffraction, scanning electron microscopy, thermogravimetric analysis, and energy-dispersive X-ray spectroscopy, Fourier-transform infrared, elemental analysis, and dynamic light scattering techniques.
12p
lyhuyenthu
31-01-2023
4
1
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The work focus to enhance the properties of xanthan gum (XG) by anchoring metal ions (Fe, Zr) and encapsulating inorganic matrix (M@XG-ZA). The fabricated nanocomposite was characterized by Transmission Electron Microscopy (TEM), Scanning Electron Microscopy (SEM), Energy-dispersive X-ray spectroscopy (EDX), Fourier Transform Infrared Spectroscopy (FTIR), surface area (BET) and zeta potential analysis.
11p
vihermione
06-01-2023
3
2
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In this work, we study interactions of five different hemicellulose models, i.e. Galactoglucomannan, O-AcetylGalactoglucomannan, Fuco-Galacto-Xyloglucan, 4-O-Methylglucuronoxylan, and 4-O-Methylglucuronoarabinoxylan, and their respective binding strength to cellulose nanocrystals by molecular dynamics simulations.
14p
viginny
30-12-2022
9
2
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Poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) is a conducting polymer frequently used with cellulose, to develop advanced electronic materials. To understand the fundamental interactions between cellulose and PEDOT:PSS, a quartz crystal microbalance with dissipation (QCM-D) was used to study the adsorption of PEDOT:PSS onto model films of cellulose-nanofibrils (CNFs) and regenerated cellulose.
9p
viginny
30-12-2022
10
2
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"A first-principles study of propanol adsorption on Monolayer Molybdenum Diselenide (MoSe2)" investigate the adsorption mechanism of propanol gas on the surface of monolayer MoSe2 by the quantum simulation method. The images of the potential energy surfaces for configuration of adsorbate on MoSe2 surface were investigated using the Computational DFT-based Nanoscope tool to explore the most stable configurations and diffusion possibilities.
10p
lieuyeuyeu18
23-12-2022
7
3
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The main objective of paper "Feature-rich electronic properties of germanene nanoribbons under fluorine doping effect: A DFT study" is to understand the most stable adsorption configurations, binding energies, densities of states, specific densities of states, and region structures of the system.
13p
lieuyeuyeu18
23-12-2022
8
3
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In the study "Structural and electronic properties of germanene adsorbing O2, N2, and H2 gases: A DFT study" DFT calculations under van der Waals corrections are utilized to investigate the adsorption mechanism of the O2, N2 and H2 gases on germanene. The first-principles physical quantities are sufficiently developed to determine the structural and electronic properties, including the adsorption energies, optimal structural parameters, the electronic band structures, the charge density distribution.
6p
lieuyeuyeu18
23-12-2022
8
3
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In this study, the surface thermodynamic properties and more particularly, the dispersive component γ d s of the surface energy of crystals of a Zr-based MOF, UiO-66 (Zr6O4(OH)4(BDC)6; BDC = benzene 1,4- dicarboxylic acid), the specific interactions, and their acid-base constants were determined by using different molecular models and inverse gas chromatography methods.
13p
viginny
23-12-2022
6
3
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