Simulation study on the impregnation of ZIF-8 with Pd nanoparticle, fullerene C60, and metallofullerene Sc3C2@C80 guests: Analyzing guest effectiveness for enhancing CO2 uptake capacity
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OpenAlex topics: Metal-Organic Frameworks: Synthesis and Applications · Carbon dioxide utilization in catalysis · Hydrogen Storage and Materials
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References (100+)
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1. Establishing microporosity in open metal− organic frameworks: Gas sorption isotherms for Zn (BDC)(BDC= 1, 4-benzenedicarboxylate)10.1021/ja981669x ↗
2. Flexible (breathing) interpenetrated metal− organic frameworks for CO2 separation applications10.1021/ja806391k ↗
3. Strong CO2 binding in a water-stable, triazolate-bridged metal− organic framework functionalized with ethylenediamine10.1021/ja903411w ↗
4. Design and synthesis of an exceptionally stable and highly porous metal-organic framework10.1038/46248 ↗
5. Metal− organic frameworks with exceptionally high capacity for storage of carbon dioxide at room temperature10.1021/ja0570032 ↗
6. Ultrahigh porosity in metal-organic frameworks10.1126/science.1192160 ↗
7. New Rht-type metal–organic frameworks decorated with acylamide groups for efficient carbon dioxide capture and chemical fixation from raw power plant flue gas10.1021/acsami.6b13928 ↗
8. CO2 cycloaddition of styrene oxide over MOF catalysts10.1016/j.apcata.2012.12.018 ↗
9. Fine-tuning pore size by shifting coordination sites of ligands and surface polarization of metal–organic frameworks to sharply enhance the selectivity for CO210.1021/ja309992a ↗
10. An updated roadmap for the integration of metal–organic frameworks with electronic devices and chemical sensors10.1039/C7CS00122C ↗
11. Design of electric field controlled molecular gates mounted on metal–organic frameworks10.1039/C7TA00101K ↗
12. Energy and charge transfer by donor–acceptor pairs confined in a metal–organic framework: A spectroscopic and computational investigation10.1039/C3TA14328G ↗
13. Metal–organic frameworks for heterogeneous basic catalysis10.1021/acs.chemrev.7b00091 ↗
14. Thermally induced migration of a polyoxometalate within a metal–organic framework and its catalytic effects10.1039/C8TA02562B ↗
15. Carbon capture and storage (CCS): the way forward10.1039/C7EE02342A ↗
16. CO2 capture and separations using MOFs: Computational and experimental studies10.1021/acs.chemrev.6b00626 ↗
17. Hydrogen sulfide capture: From adsorption in polar liquids to oxide, zeolite, and metal–organic framework adsorbents and membranes10.1021/acs.chemrev.7b00095 ↗
18. Potential of metal–organic frameworks for separation of xenon and krypton10.1021/ar5003126 ↗
19. Xenon gas separation and storage using metal-organic frameworks10.1016/j.chempr.2017.12.025 ↗
20. Metal–organic framework with optimally selective xenon adsorption and separation10.1038/ncomms11831 ↗
21. High-throughput computational screening of 137953 metal–organic frameworks for membrane separation of a CO 2/N 2/CH 4 mixture10.1039/C6TA06262H ↗
22. Establishing upper bounds on CO 2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal–organic frameworks10.1039/C7TA02916K ↗
23. Computer simulations of 4240 MOF membranes for H 2/CH 4 separations: Insights into structure–performance relations10.1039/C8TA01547C ↗
24. Selective molecular-gating adsorption in a novel copper-based metal–organic framework10.1039/C7TA11158D ↗
25. A detailed atomistic molecular simulation study on adsorption-based separation of CO 2 using a porous coordination polymer10.1039/C8RA01408F ↗
26. Ligand‐directed strategy for zeolite‐type metal–organic frameworks: zinc (II) imidazolates with unusual zeolitic topologies10.1002/anie.200503778 ↗
27. Exceptional chemical and thermal stability of zeolitic imidazolate frameworks10.1073/pnas.0602439103 ↗
28. Zeolite A imidazolate frameworks10.1038/nmat1927 ↗
29. Boosting the CO2/N2 selectivity of MMMs by vesicle shaped ZIF-8 with high amino content10.1016/j.seppur.2022.121594 ↗
30. Screening of metal− organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach10.1021/ja9057234 ↗
31. Flexibility and swing effect on the adsorption of energy-related gases on ZIF-8: Combined experimental and simulation study10.1039/c2dt30774j ↗
32. CO2-Selective mixed matrix membranes of bimetallic Zn/Co-ZIF vs. ZIF-8 and ZIF-6710.1016/j.seppur.2022.121391 ↗
33. Study on CO2 capture in humid flue gas using amine-modified ZIF-810.1016/j.seppur.2022.120535 ↗
34. Adsorption of CO2, CH4, and N2 on zeolitic imidazolate frameworks: Experiments and simulations10.1002/chem.200902144 ↗
35. Improved CO2/N2 separation performance of Pebax composite membrane containing polyethyleneimine functionalized ZIF-810.1016/j.seppur.2020.118190 ↗
36. Performance of polysulfone hollow fiber membranes encompassing ZIF-8, SiO2/ZIF-8, and amine-modified SiO2/ZIF-8 nanofillers for CO2/CH4 and CO2/N2 gas separation10.1016/j.seppur.2021.118471 ↗
37. Adsorption equilibrium and kinetics of nitrogen, methane and carbon dioxide gases onto ZIF-8, Cu10%/ZIF-8, and Cu30%/ZIF-810.1021/acs.iecr.8b05892 ↗
38. Facile and rapid preparation of Ag@ ZIF-8 for carboxylation of terminal alkynes with CO2 in mild conditions10.1021/acsami.9b07991 ↗
39. Carbonic anhydrase@ ZIF-8 hydrogel composite membrane with improved recycling and stability for efficient CO2 capture10.1021/acs.jafc.8b06182 ↗
40. Zeolitic imidazolate frameworks for separation of binary mixtures of CO2, CH4, N2 and H2: A computer simulation investigation10.1016/j.micromeso.2011.01.029 ↗
41. On the impact of sorbent mobility on the sorbed phase equilibria and dynamics: A study of methane and carbon dioxide within the zeolite imidazolate framework-810.1021/jp207771s ↗
42. Gate opening effect for carbon dioxide in ZIF-8 by molecular dynamics–Confirmed, but at high CO2 pressure10.1016/j.cplett.2016.01.060 ↗
43. Gate opening, diffusion, and adsorption of CO2 and N2 mixtures in ZIF-810.1021/acs.jpcc.6b05506 ↗
44. Adsorption and diffusion of CO2 and CH4 in zeolitic imidazolate framework-8: effect of structural flexibility10.1021/jp500796e ↗
45. Quantifying large effects of framework flexibility on diffusion in MOFs: CH4 and CO2 in ZIF‐810.1002/cphc.201200529 ↗
46. A straight forward route for the development of metal–organic frameworks functionalized with aromatic− OH groups: Synthesis, characterization, and gas (N2, Ar, H2, CO2, CH4, NH3) sorption properties10.1021/ic302010e ↗
47. Enhancement of CO2 adsorption and CO2/N2 selectivity on ZIF‐8 via postsynthetic modification10.1002/aic.13970 ↗
48. Carbon flakes based metal organic frameworks for H 2, CH 4 and CO 2 gas storage: A GCMC simulation study10.1039/C7NJ04538G ↗
49. Experimental and molecular simulation studies of CO 2 adsorption on zeolitic imidazolate frameworks: ZIF-8 and amine-modified ZIF-810.1007/s10450-012-9407-1 ↗
50. Hydrogen storage in the expanded pore metal–organic frameworks M2 (dobpdc)(M= Mg, Mn, Fe Co, Ni, Zn)10.1021/acs.chemmater.5b04538 ↗
51. Functionalisation of MOF open metal sites with pendant amines for CO 2 capture10.1039/c2jm16770k ↗
52. Li-modified metal–organic frameworks for CO 2/CH 4 separation: A route to achieving high adsorption selectivity10.1039/B912407A ↗
53. Metal–organic frameworks with incorporated carbon nanotubes: improving carbon dioxide and methane storage capacities by lithium doping10.1002/anie.201004537 ↗
54. Lithium doping on metal-organic frameworks for enhancing H2 storage10.1016/j.ijhydene.2011.03.102 ↗
55. Theoretical study of heterofullerene-linked metal–organic framework with lithium doping for CO2 capture and separation from CO2/CH4 and CO2/H2 mixtures10.1016/j.micromeso.2019.04.046 ↗
56. Multiscale computational study on the adsorption and separation of CO2/CH4 and CO2/H2 on Li+‐doped mixed‐ligand metal–organic framework Zn2 (NDC) 2 (diPyNI)10.1002/cphc.201601004 ↗
57. A route to high surface area, porosity and inclusion of large molecules in crystals10.1038/nature02311 ↗
58. Strategies for hydrogen storage in metal–organic frameworks10.1002/anie.200462786 ↗
59. Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks10.1039/b802430h ↗
60. Lithium-doped MOF impregnated with lithium-coated fullerenes: A hydrogen storage route for high gravimetric and volumetric uptakes at ambient temperatures10.1039/c1cc11832c ↗
61. Molecular simulations on CO2 adsorption and adsorptive separation in fullerene impregnated MOF-177, MOF-180 and MOF-20010.1016/j.commatsci.2019.05.039 ↗
62. Magnesium nanocrystals embedded in a metal–organic framework: Hybrid hydrogen storage with synergistic effect on physi‐and chemisorption10.1002/anie.201206055 ↗
63. Hydrogen storage in Pd nanocrystals covered with a metal–organic framework10.1038/nmat4030 ↗
64. Pt@ MOF‐177: Synthesis, room‐temperature hydrogen storage and oxidation catalysis10.1002/chem.200801043 ↗
65. Enhanced hydrogen storage by palladium nanoparticles fabricated in a redox‐active metal–organic framework10.1002/anie.200805494 ↗
66. Spillover enhanced hydrogen storage in Pt-doped MOF/graphene oxide composite produced via an impregnation method10.1016/j.inoche.2015.02.001 ↗
67. Palladium nanoparticles supported on Ce-metal–organic framework for efficient CO oxidation and low-temperature CO2 capture10.1021/acsami.7b03555 ↗
68. Pd nanoparticles embedded into a metal-organic framework: Synthesis, structural characteristics, and hydrogen sorption properties10.1021/ja9084995 ↗
69. Solution infiltration of palladium into MOF-5: Synthesis, physisorption and catalytic properties10.1039/b706432b ↗
70. Role of silver nanoparticles in enhanced xenon adsorption using silver-loaded zeolites10.1021/jp507590a ↗
71. Changing the hydrophobic MOF pores through encapsulating fullerene C60 and metallofullerene Sc3C2@ C8010.1021/acs.jpcc.8b11659 ↗
72. Characterization of metal-organic frameworks by water adsorption10.1016/j.micromeso.2008.11.020 ↗
73. Rapid synthesis of zeolitic imidazolate framework-8 (ZIF-8) nanocrystals in an aqueous system10.1039/c0cc05002d ↗
74. Opening the gate: Framework flexibility in ZIF-8 explored by experiments and simulations10.1021/ja202154j ↗
75. Comparison of the behavior of metal–organic frameworks and zeolites for hydrocarbon separations10.1021/ja211864w ↗
76. Yolk–shell nanocrystal@ ZIF-8 nanostructures for gas-phase heterogeneous catalysis with selectivity control10.1021/ja306869j ↗
77. Metal− organic frameworks as sensors: A ZIF-8 based Fabry− Pérot device as a selective sensor for chemical vapors and gases10.1021/ja101415b ↗
78. Zeolitic imidazolate framework-8 as efficient pH-sensitive drug delivery vehicle10.1039/c2dt30357d ↗
79. A comparative study of CO2, CH4 and N2 adsorption in ZIF-8, Zeolite-13X and BPL activated carbon10.1016/j.chemphys.2012.12.012 ↗
80. Carbon dioxide capture in metal–organic frameworks10.1021/cr2003272 ↗
81. Encapsulation of a scandium trimer in C8210.1038/357052a0 ↗
82. Spectroscopic properties of isolated Sc3@ C82 metallofullerene10.1021/j100086a001 ↗
83. ESR study on structures and dynamics of Sc3@ C8210.1021/j100003a002 ↗
84. Structural determination of metallofullerene Sc3C82 revisited: A surprising finding10.1021/ja054209u ↗
85. Fast parallel algorithms for short-range molecular dynamics10.1006/jcph.1995.1039 ↗
86. Constant-temperature molecular dynamics10.1088/0953-8984/2/S/013 ↗
87. Canonical dynamics: Equilibrium phase-space distributions10.1103/PhysRevA.31.1695 ↗
88. Evaluation of optical and electrostatic lattice potentials10.1002/andp.19213690304 ↗
89. Force field for ZIF-8 flexible frameworks: Atomistic simulation of adsorption, diffusion of pure gases as CH 4, H 2, CO 2 and N 210.1039/C4RA00664J ↗
90. Development and testing of a general amber force field10.1002/jcc.20035 ↗
91. Molecular insight into C60-grafted graphene oxide as a novel reverse osmosis membrane with low energy consumption for seawater desalination10.1016/j.desal.2022.116062 ↗
92. Predicting trends in rate parameters for self-diffusion on FCC metal surfaces10.1016/S0039-6028(02)01916-7 ↗
93. Metal‐organic frameworks reactivate deceased diatoms to be efficient CO2 absorbents10.1002/adma.201304284 ↗
94. Heat of adsorption10.1002/1521-4125(20021008)25:10<945::AID-CEAT945>3.0.CO;2-F ↗
95. Computational study of CO2 storage in metal− organic frameworks10.1021/jp077387d ↗
96. Hydrogen storage in a prototypical zeolitic imidazolate framework-810.1021/ja0691932 ↗
97. Methane sorption in nanoporous metal− organic frameworks and first-order phase transition of confined methane10.1021/jp8103276 ↗
98. Adsorption of C1–C4 alcohols in zeolitic imidazolate framework-8: Effects of force fields, atomic charges, and framework flexibility10.1021/jp409869c ↗
99. Molecular screening of metal− organic frameworks for CO2 storage10.1021/la800369s ↗
100. Grand-canonical Monte Carlo and molecular-dynamics simulations of carbon-dioxide and carbon-monoxide adsorption in zeolitic imidazolate framework materials10.1021/jp908058n ↗