Nanoporous Titanium-Oxo Molecular Cluster for CO2 Selective Adsorption
- Authors
- Jun, Byeongsun; Lee, Chi Ho; Kim, Joonwoo; Lee, Sang Uck
- Issue Date
- Jul-2021
- Publisher
- 대한화학회
- Keywords
- Adsorption isotherm; CO2 capture; Gas separation; H2 purification; Metal-oxo cluster; Monte Carlo simulation
- Citation
- Bulletin of the Korean Chemical Society, v.42, no.7, pp 1014 - 1019
- Pages
- 6
- Indexed
- SCIE
SCOPUS
KCI
- Journal Title
- Bulletin of the Korean Chemical Society
- Volume
- 42
- Number
- 7
- Start Page
- 1014
- End Page
- 1019
- URI
- https://scholarworks.bwise.kr/erica/handle/2021.sw.erica/110310
- DOI
- 10.1002/bkcs.12301
- ISSN
- 0253-2964
1229-5949
- 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 H2 purification using Monte Carlo (MC) simulations and density functional theory (DFT). The CO2, N2, CH4, and H2 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 H2 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.
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