Transition Metal Chelation Effect in MOF-253 Materials: Guest Molecule Adsorption Dynamics and Proposed Formic Acid Synthesis Investigated by Atomistic Simulations

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Title:	Transition Metal Chelation Effect in MOF-253 Materials: Guest Molecule Adsorption Dynamics and Proposed Formic Acid Synthesis Investigated by Atomistic Simulations
Authors:	張鈞智 Chang, Chun-Chih Hsieh, Meng-Chi a Liang, Wei-Lun Tsai, Ming-Kang a
Contributors:	化學工程與材料工程學系 Department of Chemical and Materials Engineering
Keywords:	atomistic simulation CO2 reduction metal–organic framework
Date:	2024-07
Issue Date:	2024-07-22 09:20:23 (UTC+8)
Publisher:	Multidisciplinary Digital Publishing Institute (MDPI)
Abstract:	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.
Relation:	Molecules, 29(3),3211
Appears in Collections:	[Department of Chemical & Materials Engineering] journal articles

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