| 題名: | Transition Metal Chelation Effect in MOF-253 Materials: Guest Molecule Adsorption Dynamics and Proposed Formic Acid Synthesis Investigated by Atomistic Simulations |
| 作者: | 張鈞智
Chang, Chun-Chih
Hsieh, Meng-Chi a
Liang, Wei-Lun
Tsai, Ming-Kang a |
| 貢獻者: | 化學工程與材料工程學系
Department of Chemical and Materials Engineering |
| 關鍵詞: | atomistic simulation
CO2 reduction
metal–organic framework |
| 日期: | 2024-07 |
| 上傳時間: | 2024-07-22 09:20:23 (UTC+8) |
| 出版者: | Multidisciplinary Digital Publishing Institute (MDPI) |
| 摘要: | The dynamic characterization of guest molecules in the metal–organic frameworks (MOFs) can always provide the insightful and inspiring information to facilitate the synthetic design of MOF materials from the bottom-up design of perspective. Herein, we present a series of atomistic molecular dynamics simulation for investigating the bipyridine dicarboxylate (bpydc) linker rotation effect on guest molecule adsorption with and without considering the transition metal (TM) chelation in MOF-253 materials. The simulated PXRD patterns of the various linker orientations present the challenge of distinguishing these structural varieties by the conventional crystalline spectroscopic measurements. The observed short inter-TM stable structure may subsequently lead to the formation of a binuclear TM catalytic site, and a proposed formic acid generation mechanism from CO2 and H2 is derived based upon the density functional theory calculations for the application of CO2 reduction. |
| 關聯: | Molecules, 29(3),3211 |
| 顯示於類別: | [化學工程與材料工程學系暨碩士班] 期刊論文
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