Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al)
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3281-4
Abstract: Molecular simulations were performed to predict CO2 adsorption in flexible metal-organic frameworks (MOFs). A generic force field was fitted to our experimental data to describe the non-bonded (electrostatic and van der Waals) interactions between CO2… read more here.
Keywords: adsorption; force field; co2 deformed; co2 ... See more keywords
Enhanced adsorption of CO2 on cellulose and chitosan surface by H2O Co-adsorption
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113413
Abstract: Abstract Adsorption of CO2 on biopolymers such as cellulose (CELL) and chitosan (CS) attracts researchers’ interest, in particular, the aerogel formation with high surface area and unique physical properties. In this work, we studiedthe molecular… read more here.
Keywords: surface; h2o; adsorption; adsorption co2 ... See more keywords
Adsorption of CO2 on high silica MFI and DDR zeolites: Structural defects and differences between adsorbent samples
Sign Up to like & getrecommendations! Published in 2020 at "Microporous and Mesoporous Materials"
DOI: 10.1016/j.micromeso.2019.109818
Abstract: Abstract Equilibrium isotherms have been measured for adsorption of CO2 on several different samples of high silica zeolites (silicalite, the aluminum free form of ZSM-5 and DDR, the aluminum free form of ZSM-58), prepared by… read more here.
Keywords: adsorption; adsorption co2; high silica; structural defects ... See more keywords
Computational Study of Adsorption of CO2, SO2, and H2CO on Free-Standing and Molybdenum-Supported CaO Films
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.8b06378
Abstract: Oxide films play a significant role in a wide range of fields from catalysis to solar cell materials. CaO films are promising sorbents for many environmentally harmful molecules. Here, we report a systematic investigation of… read more here.
Keywords: adsorption co2; supported cao; co2 so2; cao films ... See more keywords
Selective Adsorption of CO2 on Zeolites NaK-ZK-4 with Si/Al of 1.8–2.8
Sign Up to like & getrecommendations! Published in 2020 at "ACS Omega"
DOI: 10.1021/acsomega.0c03749
Abstract: Zeolites with appropriately narrow pore apertures can kinetically enhance the selective adsorption of CO2 over N2. Here, we showed that the exchangeable cations (e.g., Na+ or K+) on zeolite ZK-4 play an important role in… read more here.
Keywords: co2; co2 selectivity; zeolites nak; adsorption co2 ... See more keywords
IR spectroscopic characterization of the co-adsorption of CO2 and H2 onto cationic Cun+ clusters
Sign Up to like & getrecommendations! Published in 2021 at "Physical Chemistry Chemical Physics"
DOI: 10.1039/d1cp03119h
Abstract: To understand elementary reaction steps in the hydrogenation of CO2 over copper-based catalysts, we experimentally study the adsorption of CO2 and H2 onto cationic Cun+ clusters. For this, we react Cun+ clusters formed by laser… read more here.
Keywords: co2; adsorption co2; co2 onto; cun clusters ... See more keywords
Modeling Adsorption of CO2 in Rutile Metallic Oxide Surfaces: Implications in CO2 Catalysis
Sign Up to like & getrecommendations! Published in 2023 at "Molecules"
DOI: 10.3390/molecules28041776
Abstract: CO2 is the most abundant greenhouse gas, and for this reason, it is the main target for finding solutions to climatic change. A strategy of environmental remediation is the transformation of CO2 to an aggregated… read more here.
Keywords: adsorption; adsorption co2; modeling adsorption; rutile metallic ... See more keywords