Nanoporous Titanium-Oxo Molecular Cluster for CO2 Selective Adsorption
- Title
- Nanoporous Titanium-Oxo Molecular Cluster for CO2 Selective Adsorption
- Author
- 이상욱
- Keywords
- Metal-oxo cluster; Monte Carlo simulation; Adsorption isotherm; Gas separation; CO2 capture; H2 purification
- Issue Date
- 2021-07
- Publisher
- WILEY-V C H VERLAG GMBH
- Citation
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v. 42, NO 7, Page. 1014-1019
- Abstract
- Metal-organic frameworks (MOFs), a new family of porous materials, have received great attention over the past several decades as potential materials for gas separation and storage, and drug delivery. However, the widespread use of these materials has been seriously hampered by their susceptibility to moisture, which impacts their sorption properties. Here, we explored the sorption properties of a titanium-oxo cluster that can maintain sorption properties in a humid environment for CO2 capture and H-2 purification using Monte Carlo (MC) simulations and density functional theory (DFT). The CO2, N-2, CH4, and H-2 gas-sorption properties of the titanium-oxo cluster were investigated using by comparing sorption site and binding energies, demonstrating that the titanium-oxo cluster can be utilized as a CO2 separator and H-2 purification. The comparison between MC and DFT calculations reveals that atomistic MC simulation is particularly useful in the investigation of the sorption behavior of such a complex material.
- URI
- https://onlinelibrary.wiley.com/doi/10.1002/bkcs.12301https://repository.hanyang.ac.kr/handle/20.500.11754/172600
- ISSN
- 1229-5949; 0253-2964
- DOI
- 10.1002/bkcs.12301
- Appears in Collections:
- COLLEGE OF SCIENCE AND CONVERGENCE TECHNOLOGY[E](과학기술융합대학) > CHEMICAL AND MOLECULAR ENGINEERING(화학분자공학과) > Articles
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