FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2947903758> ?p ?o ?g. }

• W2947903758 endingPage "3743" @default.
• W2947903758 startingPage "3732" @default.
• W2947903758 abstract "A combined Monte Carlo (MC) simulation and periodic density functional theory (DFT) study of CO2 sorption was performed in SIFSIX-3-M (M = Fe, Co, Ni, Cu, Zn), a family of hybrid ultramicroporous materials (HUMs) that consist of M2+ ions coordinated to pyrazine ligands and are pillared with SiF62– (“SIFSIX”) anions. Grand canonical Monte Carlo (GCMC) simulations of CO2 sorption in all five SIFSIX-3-M variants produced isotherms that are in good agreement with the corresponding experimental measurements. The theoretical isosteric heats of adsorption (Qst) for CO2 as obtained through canonical Monte Carlo (CMC) simulations are also in close agreement with the experimental values. Consistent with experiment, the simulations generated the following trend in the CO2 Qst: SIFSIX-3-Cu > SIFSIX-3-Ni > SIFSIX-3-Co > SIFSIX-Zn > SIFSIX-3-Fe. The magnitudes of the theoretical Qst and relative trend were further supported by periodic DFT calculations of the adsorption energy for CO2 within the respective HUMs. We attribute the observed Qst trend in SIFSIX-3-M to their differences in pore size and lattice parameters. Specifically, the sorption energetics decrease with increasing pore size and a/b lattice constant. Simulations of CO2 sorption in SIFSIX-3-Cu resulted in different profiles for the radial distribution function (g(r)) and dipole distribution than within the other analogues due to the smaller pore size and much shorter a/b unit cell lengths of the crystal structure; this is a direct consequence of the Jahn–Teller effect. Although these HUMs are isostructural, notable differences in the classical energy contributions for CO2 sorption were observed from the GCMC simulations. Overall, this study demonstrates that the CO2 Qst in SIFSIX-3-M can be controlled by the choice of the saturated metal, with values ranging from 42 to 54 kJ mol–1." @default.
• W2947903758 created "2019-06-07" @default.
• W2947903758 creator A5001382768 @default.
• W2947903758 creator A5018821730 @default.
• W2947903758 creator A5021103322 @default.
• W2947903758 creator A5021532075 @default.
• W2947903758 creator A5022312011 @default.
• W2947903758 creator A5034811224 @default.
• W2947903758 creator A5064451037 @default.
• W2947903758 date "2019-05-31" @default.
• W2947903758 modified "2023-10-12" @default.
• W2947903758 title "Investigating CO₂ Sorption in SIFSIX-3-M (M = Fe, Co, Ni, Cu, Zn) through Computational Studies" @default.
• W2947903758 cites W1963643295 @default.
• W2947903758 cites W1970127494 @default.
• W2947903758 cites W1976408176 @default.
• W2947903758 cites W1979544533 @default.
• W2947903758 cites W1981368803 @default.
• W2947903758 cites W1985482657 @default.
• W2947903758 cites W2001676859 @default.
• W2947903758 cites W2002542825 @default.
• W2947903758 cites W2007395042 @default.
• W2947903758 cites W2010328792 @default.
• W2947903758 cites W2011254969 @default.
• W2947903758 cites W2011879584 @default.
• W2947903758 cites W2024590796 @default.
• W2947903758 cites W2034328318 @default.
• W2947903758 cites W2037244678 @default.
• W2947903758 cites W2042831115 @default.
• W2947903758 cites W2044591029 @default.
• W2947903758 cites W2054704030 @default.
• W2947903758 cites W2056760934 @default.
• W2947903758 cites W2062904068 @default.
• W2947903758 cites W2076949647 @default.
• W2947903758 cites W2077599435 @default.
• W2947903758 cites W2078118504 @default.
• W2947903758 cites W2079105963 @default.
• W2947903758 cites W2083222334 @default.
• W2947903758 cites W2087698390 @default.
• W2947903758 cites W2091148946 @default.
• W2947903758 cites W2092379373 @default.
• W2947903758 cites W2094145140 @default.
• W2947903758 cites W2098336232 @default.
• W2947903758 cites W2103812507 @default.
• W2947903758 cites W2108623890 @default.
• W2947903758 cites W2110300847 @default.
• W2947903758 cites W2113051575 @default.
• W2947903758 cites W2113634157 @default.
• W2947903758 cites W2125053394 @default.
• W2947903758 cites W2130360607 @default.
• W2947903758 cites W2140743414 @default.
• W2947903758 cites W2145538332 @default.
• W2947903758 cites W2146406469 @default.
• W2947903758 cites W2154455129 @default.
• W2947903758 cites W2164043498 @default.
• W2947903758 cites W2165004961 @default.
• W2947903758 cites W2165931929 @default.
• W2947903758 cites W2215509697 @default.
• W2947903758 cites W2314631855 @default.
• W2947903758 cites W2318356194 @default.
• W2947903758 cites W2321118997 @default.
• W2947903758 cites W2331051538 @default.
• W2947903758 cites W2332716428 @default.
• W2947903758 cites W2334246039 @default.
• W2947903758 cites W2372458579 @default.
• W2947903758 cites W2398897519 @default.
• W2947903758 cites W2402187377 @default.
• W2947903758 cites W2419032665 @default.
• W2947903758 cites W2469117827 @default.
• W2947903758 cites W2550243666 @default.
• W2947903758 cites W2558403523 @default.
• W2947903758 cites W2566935800 @default.
• W2947903758 cites W2580793391 @default.
• W2947903758 cites W2606546841 @default.
• W2947903758 cites W2620142028 @default.
• W2947903758 cites W2762318459 @default.
• W2947903758 cites W2764330075 @default.
• W2947903758 cites W2887044596 @default.
• W2947903758 cites W2901977976 @default.
• W2947903758 doi "https://doi.org/10.1021/acs.cgd.9b00086" @default.
• W2947903758 hasPublicationYear "2019" @default.
• W2947903758 type Work @default.
• W2947903758 sameAs 2947903758 @default.
• W2947903758 citedByCount "29" @default.
• W2947903758 countsByYear W29479037582020 @default.
• W2947903758 countsByYear W29479037582021 @default.
• W2947903758 countsByYear W29479037582022 @default.
• W2947903758 countsByYear W29479037582023 @default.
• W2947903758 crossrefType "journal-article" @default.
• W2947903758 hasAuthorship W2947903758A5001382768 @default.
• W2947903758 hasAuthorship W2947903758A5018821730 @default.
• W2947903758 hasAuthorship W2947903758A5021103322 @default.
• W2947903758 hasAuthorship W2947903758A5021532075 @default.
• W2947903758 hasAuthorship W2947903758A5022312011 @default.
• W2947903758 hasAuthorship W2947903758A5034811224 @default.
• W2947903758 hasAuthorship W2947903758A5064451037 @default.
• W2947903758 hasBestOaLocation W29479037582 @default.
• W2947903758 hasConcept C105795698 @default.
• W2947903758 hasConcept C115624301 @default.

• next