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Journal of Energy Chemistry, ISSN 2095-4956, 02/2021, Volume 53, pp. 20 - 25
•AIMD simulations were employed under explicit aqueous model and considered electrode potential explicitly.•Electrode potential can be linearly tuned by adding... 
Ab initio molecular dynamics | Single atom catalyst | Adsorption | Electroreduction of CO2
Journal Article
Journal of hazardous materials, ISSN 0304-3894, 12/2020, Volume 400, p. 123253
Journal Article
Chemical engineering journal (Lausanne, Switzerland : 1996), ISSN 1385-8947, 12/2020, Volume 401, p. 126007
•Adsorption of sulfamethoxazole and acetaminophen on thin coated adsorbent was reported.•Chemical bonding and electrostatic forces were involved in the... 
Sulfamethoxazole | Contaminant emerging remover | Contaminant of emerging concern | Adsorption | Acetaminophen | Statistical physical modelling
Journal Article
Materials today communications, ISSN 2352-4928, 12/2020, Volume 25, p. 101312
.... The calculated surface energies of low-index stoichiometric surfaces show that WSi2(110) surface has thermodynamic stability... 
Oxidation resistance | First-principles calculation | Adsorption | WSi2 | Boron doping
Journal Article
Journal of hazardous materials, ISSN 0304-3894, 12/2020, Volume 400, p. 123199
....•The corrosion resistance properties of 0.02CeO2@SGMs was significantly enhanced.•0.02CeO2@SGMs exhibited excellent dynamic adsorption performance.•0.02CeO2... 
In-Situ co-precipitation | Kinetic isotherm model | F− adsorption | Counter anion | CeO2loaded slag-based geopolymer microsphere
Journal Article
Chemical engineering journal (Lausanne, Switzerland : 1996), ISSN 1385-8947, 12/2020, Volume 401, p. 126056
•Development of algorithms a complete suite of ensemble based on kinetic Monte Carlo scheme to deal with mixture systems.•The new scheme can describe... 
Water | Ammonia | Kinetic Monte Carlo | Mixtures | Simulation | Adsorption
Journal Article
Environmental sciences Europe, ISSN 2190-4707, 12/2020, Volume 32, Issue 1
Background Achieving nitrogen (N) and phosphorus (P) control in sediment remediation projects by adding natural materials is receiving increasing attention. In... 
Organic carbon | Ammonium | Water column | Immobilization | Iron | Nitrates | Minerals | Accumulation | Nitrate reduction | Microorganisms | Bagasse | Remediation | Sugarcane | Community composition | Refueling | Clay | Level (quantity) | Anoxia | Aquatic plants | Detritus | Anaerobic conditions | Phosphorus | Nitrogen | Sediments | Calcite | Leaching | Soil remediation | Adsorption | Water circulation | Denitrification | Clay minerals
Journal Article
Chemical engineering science, ISSN 0009-2509, 12/2020, Volume 227, p. 115890
....•An experimentally validated model for column dynamics of wet flue gas on silica gel. Moisture equilibrium and kinetics on silica gel, a potential adsorbent for drying wet flue... 
Desorption | Adsorption | Moisture | Hysteresis | Humidity
Journal Article
The Science of the total environment, ISSN 0048-9697, 11/2020, Volume 741, p. 140265
.... The thermodynamic studies indicated that the reaction process was endothermic and spontaneous... 
Waste control by waste | Activation | Cr(VI) | Paper sludge-based activated carbon | Adsorption
Journal Article
Chemical engineering journal (Lausanne, Switzerland : 1996), ISSN 1385-8947, 11/2020, Volume 400, p. 125907
[Display omitted] •A millimeter-sized titanium oxide-based nanocomposite Ti-201 was fabricated.•Ti-201 is of the excellent acid resistance and hydraulic... 
Titanium oxides | Arsenic removal | Nanocomposite | Adsorption
Journal Article
Journal of colloid and interface science, ISSN 0021-9797, 11/2020, Volume 579, pp. 128 - 139
[Display omitted] Confinement causes a change in the amount of surfactant adsorbed and in the adsorption morphology. Two cationic surfactants,... 
Atomic force microscopy | Adsorption | Force curves | Cetylpyridinium chloride | Cationic surfactant | Tetradecyltrimethylammonium bromide | Surfactant | Silica
Journal Article
Chemical engineering journal (Lausanne, Switzerland : 1996), ISSN 1385-8947, 11/2020, Volume 399, p. 125704
•Brine effect on shale gas recovery and CO2 storage is revealed at a molecular level.•Uptake of CH4 and CO2 decreases linearly with salinity due to different... 
Molecular simulation | CO2 sequestration | Adsorption | Dissolution | Enhanced gas recovery | Salinity
Journal Article
Chemosphere (Oxford), ISSN 0045-6535, 11/2020, Volume 258, p. 127329
.... Langmuir and pseudo-second-order model showed that As(Ш) was adsorbed by chemical interactions through the monolayer and thermodynamic showed that As(Ш... 
FeOOH | As(Ⅲ) adsorption | Cellulose acetate membrane | Synergistic effect | Adsorption mechanism
Journal Article
Chemical engineering journal (Lausanne, Switzerland : 1996), ISSN 1385-8947, 11/2020, Volume 400, p. 125865
....•Fast photothermal effect as temperature reach up to 88 °C within 100 s under 1 sun.•Potential mechanisms reveal by Computational Fluid Dynamics calculation... 
Solar-thermal conversion | Compressible wood adsorbent | High-viscous oil adsorption | In-situ thermogenesis | Numerical modeling calculation
Journal Article
Chemosphere (Oxford), ISSN 0045-6535, 11/2020, Volume 258, p. 127120
Diclofenac (DCF) control measures have become an area of increased interest for environmental researchers due to the high environmental concentration and risk... 
Adsorption | Diclofenac | Transition element doped manganese octahedral molecular sieve
Journal Article
Journal of colloid and interface science, ISSN 0021-9797, 11/2020, Volume 579, pp. 489 - 507
Journal Article
Journal of hazardous materials, ISSN 0304-3894, 11/2020, Volume 399, p. 122946
[Display omitted] •Polyoxometalate modified metal-organic frameworks (MOFs) were synthesized.•The MOFs have high adsorption capacity for removing TBBPA from... 
PWA modified Cu-BTC | Response surface methods | TBBPA | Adsorption
Journal Article