Periodic density functional theory (PDFT) simulating crystal structures with microporous CHA framework: an accuracy and efficiency study
XF Chen - Inorganics, 2023 - mdpi.com
The structure property is the fundamental factor in determining the stability, adsorption,
catalytic performance, and selectivity of microporous materials. Seven density functional …
catalytic performance, and selectivity of microporous materials. Seven density functional …
Environmental and pharmacokinetic aspects of zeolite/pharmaceuticals systems—Two facets of adsorption ability
Zeolites belong to aluminosilicate microporous solids, with strong and diverse catalytic
activity, which makes them applicable in almost every kind of industrial process, particularly …
activity, which makes them applicable in almost every kind of industrial process, particularly …
A dispersion-corrected DFT method for zeolite-based CO2/N2 separation: Assessment and application
F Delachaux, EP Hessou, C Vallières… - Journal of …, 2023 - Elsevier
In occupational risk prevention, it has become a priority to capture gaseous species in
exhaust fumes from anthropogenic sources such as diesel/gasoline engines, coal power …
exhaust fumes from anthropogenic sources such as diesel/gasoline engines, coal power …
Molecular insights on the adsorption of some pharmaceutical residues from wastewater on kaolinite surfaces
Non-negligible concentrations of chemicals products are often contained in worldwide
wastewaters. Although they can be eco-toxic, they are generally poorly removed in water …
wastewaters. Although they can be eco-toxic, they are generally poorly removed in water …
Trap** of Ag+, Cu2+, and Co2+ by faujasite zeolite Y: New interpretations of the adsorption mechanism via DFT and statistical modeling investigation
This work evaluated the potential of a synthesized faujasite-type zeolite Y as an adsorbent
for the removal of relevant heavy metals such as silver (Ag+), copper (Cu 2+), and cobalt (Co …
for the removal of relevant heavy metals such as silver (Ag+), copper (Cu 2+), and cobalt (Co …
Understanding the adsorption mechanism of Ag+ and Hg2+ on functionalized layered double hydroxide via statistical physics modeling
Modeling analysis based on a statistical physics theory was used to explain the adsorption
of Ag+ and Hg 2+ on layered double hydroxides (LDH) functionalized with anions CO 3 2 …
of Ag+ and Hg 2+ on layered double hydroxides (LDH) functionalized with anions CO 3 2 …
Nanocellulose bio-based composites for the removal of methylene blue from water: An experimental and theoretical exploration
In this work, we synthesized new bio-composites as adsorbents to remove methylene blue
(MB) from aqueous solutions. These hydrogels, based on 2-hydroxyethylmethacrylate …
(MB) from aqueous solutions. These hydrogels, based on 2-hydroxyethylmethacrylate …
Ab initio screening of zeolite Y formulations for efficient adsorption of thiophene in presence of benzene
In the context of deep desulfurization of transport fuels, the present work aimed at identifying
a suitable material for the selective removal of thiophene from fuels. Dispersion corrected …
a suitable material for the selective removal of thiophene from fuels. Dispersion corrected …
Research advancements in sulfide scavengers for oil and gas sectors
VS Saji - Reviews in Chemical Engineering, 2021 - degruyter.com
Sulfide species (inorganic and organic sulfides) are well known for their toxicity and
corrosiveness. Several industries, including oil and gas, are prone to corrosive damage due …
corrosiveness. Several industries, including oil and gas, are prone to corrosive damage due …
Physicochemical interpretation of the adsorption of 4-Bromophenol and 4-Chloroaniline on an activated carbon
Statistical physics theory was used to interpret the adsorption mechanism of 4-Chloroaniline
and 4-Bromophenol on an activated carbon which was prepared from cashew nut shell. The …
and 4-Bromophenol on an activated carbon which was prepared from cashew nut shell. The …