journal article·2024-06

Enhancing CO2 adsorption capacity of hydroxypyridine-based ionic liquids using fluorinated graphene as carrier Material: A density functional theory study

Xiuxia Zhang, Bofan Lang, Dayong Song, Yanze Li

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OpenAlex topics: Carbon Dioxide Capture Technologies · Membrane Separation and Gas Transport · Ionic liquids properties and applications

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References (62)

Show source-provided references
1. Simulation of a novel hybrid membrane-cryogenic process for post-combustion carbon capture10.1016/j.ccst.2022.100075 ↗
2. Influencing factors of CO2 emissions in chinese power industry: a study from the production and consumption perspectives
3. CO2 capture through electro-conductive adsorbent using physical adsorption system for sustainable development10.1007/s10653-019-00318-2 ↗
4. A parametric study of CO2 capture from gas-fired power plants using monoethanolamine (MEA)10.1016/j.ijggc.2017.06.001 ↗
5. Carbon capture by physical adsorption: materials, experimental investigations and numerical modeling and simulations–a review10.1016/j.apenergy.2015.10.011 ↗
6. Review on membrane technologies for carbon dioxide capture from power plant flue gas
7. Low-temperature CO2 capture technologies–applications and potential10.1016/j.ijrefrig.2013.03.017 ↗
8. Indoor carbon dioxide capture technologies: a review10.1007/s10311-023-01620-3 ↗
9. Amine scrubbing for CO2 capture10.1126/science.1176731 ↗
10. Low energy-consuming CO2 capture by phase change absorbents of amine/alcohol/H2O10.1016/j.seppur.2021.119181 ↗
11. Emerging trends in porous materials for CO2 capture and conversion10.1039/D0CS00075B ↗
12. Unexpected anisotropy of (14, 14, 14)-graphyne: a comprehensive study on the thermal transport properties of graphyne based nanomaterials10.1016/j.carbon.2018.11.017 ↗
13. Industrial carbon dioxide capture and utilization: state of the art and future challenges10.1039/D0CS00025F ↗
14. Carbon dioxide capture using ionic liquid 1-butyl-3-methylimidazolium acetate, energ10.1021/ef100868a ↗
15. Multi-molar adsorption of CO2 by the activation of carboxylate groups in amino acid ionic liquids10.1002/ange.201602919 ↗
16. Demonstrating the key role of kinetics over thermodynamics in the selection of ionic liquids for CO2 physical adsorption10.1016/j.seppur.2018.12.059 ↗
17. Pyridine-containing ionic liquids lowly loaded in large mesoporous silica and their rapid CO2 gas adsorption at low partial pressure10.1016/j.jcou.2019.06.015 ↗
18. CO2 capture in ionic liquids: a review of solubilities and experimental methods10.1155/2013/473584 ↗
19. Experimental study on CO2 sorption capacity of the neat and porous silica supported ionic liquids and the effect of water content of flue gas10.1016/j.molliq.2017.02.104 ↗
20. Chemistry, properties, and applications of fluorographene10.1016/j.apmt.2017.05.004 ↗
21. Toward excellent tribological performance as oil-based lubricant additive: particular tribological behavior of fluorinated graphene10.1021/acsami.8b07635 ↗
22. Recent advances in fluorinated graphene from synthesis to applications: critical review on functional chemistry and structure engineering
23. Influence of in-plane stone–Thrower–Wales defects and edge functionalisation on the adsorption of CO2 and H2O on graphene10.1039/C4RA06184E ↗
24. Fluorinated and nanoporous graphene materials as sorbents for gas separations10.1021/am2011349 ↗
25. Adsorption properties of amino acid-based ionic liquids (AAILs) on edge fluorinated graphene surface–a DFT study10.1080/08927022.2021.1948544 ↗
26. Doping graphene with boron: a review of synthesis methods, physicochemical characterization, and emerging applications10.1039/C5TA10599D ↗
27. DFT study of CO adsorption on nitrogen/boron doped-graphene for sensor applications10.1007/s00894-019-3973-z ↗
28. Molecular design of high capacity, low viscosity, chemically tunable ionic liquids for CO2 capture10.1021/jz101533k ↗
29. Highly efficient CO2 capture by tunable alkanolamine-based ionic liquids with multidentate cation coordination10.1039/c2cc32365f ↗
30. Significant improvements in CO2 capture by pyridine-containing anion-functionalized ionic liquids through multiple-site cooperative interactions10.1002/ange.201400957 ↗
31. Enhanced CO2 capture by reducing cation–anion interactions in hydroxyl-pyridine anion-based ionic liquids10.1039/C8DT04680H ↗
32. M. Shakourian-fard, Z. Jamshidi, A. Bayat, G. Kamath, Meta-hybrid density functional theory study of adsorption of imidazolium-and ammonium-based ionic liquids on graphene sheet, J. Phys. Chem. 119 (2015) 7095-7108, https://doi.org/ 10.1021/jp512020q.10.1021/jp512020q ↗
33. Interaction of a self-assembled ionic liquid layer with graphite (0001): a combined experimental and theoretical study10.1021/acs.jpclett.5b02449 ↗
34. G. Velpula, R. Phillipson, J.X. Lian, D. Cornil, P. Walke, K. Verguts, S. Brems, H. Uji-i, S. De gendt, D. Beljonne, Graphene meets ionic liquids: fermi level engineering via electrostatic forces, ACS. nano. 13 (2019) 3512-3521, https://doi.org/ 10.1021/acsnano.8b09768.10.1021/acsnano.8b09768 ↗
35. Importance of anion-anion pairing for capacitance of Carbon/Ionic liquid Interfaces10.1021/acs.jpcc.2c06273 ↗
36. The ORCA program system10.1002/wcms.81 ↗
37. Toward reliable density functional methods without adjustable parameters: the PBE0 model10.1063/1.478522 ↗
38. Efficient and accurate double-hybrid-meta-GGA density functionals evaluation with the extended GMTKN30 database for general main group thermochemistry, kinetics, and noncovalent interactions10.1021/ct100466k ↗
39. P.C. Hariharan, J.A. Pople, The influence of polarization functions on molecular orbital hydrogenation energies, Theor. Chim. Acta. 28 (1973) 213-222, https://doi.org/ 10.1007/BF00533485.10.1007/BF00533485 ↗
40. W.J. Hehre, R. Ditchfield, J.A. Pople, Self—consistent molecular orbital methods. XII. Further extensions of Gaussian—type basis sets for use in molecular orbital studies of organic molecules, J. Chem. Phys. 56 (1972) 2257-2261, https://doi.org/ 10.1063/1.1677527.10.1063/1.1677527 ↗
41. Hydrogen abstraction reactions from phenolic compounds by peroxyl radicals: multireference character and density functional theory rate constants[J]10.1021/acs.jpca.5b07662 ↗
42. T. Clark, J. Chandrasekhar, G.W. Spitznagel, P.V.R. Schleyer, Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+ G basis set for first‐row elements, Li–F, J. Comput. Chem. 4 (1983) 294-301, https://doi.org/ 10.1002/jcc.540040303.10.1002/jcc.540040303 ↗
43. Self-consistent molecular orbital methods. XX. a basis set for correlated wave functions10.1063/1.438955 ↗
44. R.M. Parrish, L.A. Burns, D.G. Smith, A.C. Simmonett, A.E. Deprince iii, E.G. Hohenstein, U. Bozkaya, A.Y. Sokolov, R. Di remigio, R.M. Richard, Psi4 1.1: An open-source electronic structure program emphasizing automation, advanced libraries, and interoperability, J. Chem. Theory Comput. 13 (2017) 3185-3197, https://doi.org/ 10.1021/acs.jctc.7b00174.10.1021/acs.jctc.7b00174 ↗
45. T.M. Parker, L.A. Burns, R.M. Parrish, A.G. Ryno, C.D. Sherrill, Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies, J. Chem. Phys. 140 (2014) 094106, https://doi.org/ 10.1063/1.4867135.10.1063/1.4867135 ↗
46. Independent gradient model based on hirshfeld partition: a new method for visual study of interactions in chemical systems10.1002/jcc.26812 ↗
47. Virial field relationship for molecular charge distributions and the spatial partitioning of molecular properties10.1063/1.1677699 ↗
48. Multiwfn: a multifunctional wavefunction analyzer10.1002/jcc.22885 ↗
49. S. Emamian, T. Lu, H. Kruse, H. Emamian, Exploring nature and predicting strength of hydrogen bonds: A correlation analysis between atoms‐in‐molecules descriptors, binding energies, and energy components of symmetry‐adapted perturbation theory, J. Comput. Chem. 40 (2019) 2868-2881, https://doi.org/ 10.1002/jcc.26068.10.1002/jcc.26068 ↗
50. VMD: visual molecular dynamics10.1016/0263-7855(96)00018-5 ↗
51. Shermo: a general code for calculating molecular thermodynamic properties
52. The electrostatic potential: an overview10.1002/wcms.19 ↗
53. The fundamental nature and role of the electrostatic potential in atoms and molecules10.1007/s00214-002-0363-9 ↗
54. S. Liang, L. Huang, Y. Gao, Q. Wang, B. Liu, Electrochemical Reduction of CO2 to CO over Transition Metal/N‐Doped Carbon Catalysts: The Active Sites and Reaction Mechanism, Adv. Sci. 8 (2021) 2102886, https://doi.org/ 10.1002/advs.202102886.10.1002/advs.202102886 ↗
55. Nitrogen electroreduction performance of transition metal dimers embedded into N-doped graphene: a theoretical prediction10.1039/C9TA13599E ↗
56. N, P-codoped graphene dots supported on N-doped 3D graphene as metal-free catalysts for oxygen reduction10.1021/acsami.1c03141 ↗
57. Monohydride and monofluoride derivatives of B, al, N and P. theoretical study of their ability as hydrogen bond acceptors10.1021/jp991358o ↗
58. What is the covalency of hydrogen bonding?10.1021/cr800346f ↗
59. Hydrogen bonding in ionic liquids10.1039/C4CS00278D ↗
60. X. Yu, P. Han, Z. Wei, L. Huang, Z. Gu, S. Peng, J. Ma, G. Zheng, Boron-doped graphene for electrocatalytic N2 reduction, Joule. 2 (2018) 1610-1622, https://doi.org/ 10.1016/j.joule.2018.06.007.10.1016/j.joule.2018.06.007 ↗
61. Redistribution of π and σ electrons in boron-doped graphene from DFT investigation10.1016/j.apsusc.2019.03.109 ↗
62. Efficient and energy-saving CO2 capture through the entropic effect induced by the intermolecular hydrogen bonding in anion-functionalized ionic liquids10.1021/jz402531n ↗