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

Authors :
Meng-Chi Hsieh
Wei-Lun Liang
Chun-Chih Chang
Ming-Kang Tsai
Source :
Molecules, Vol 29, Iss 13, p 3211 (2024)
Publication Year :
2024
Publisher :
MDPI AG, 2024.

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.

Details

Language :
English
ISSN :
29133211 and 14203049
Volume :
29
Issue :
13
Database :
Directory of Open Access Journals
Journal :
Molecules
Publication Type :
Academic Journal
Accession number :
edsdoj.6fe3599106574dde8fc792326631b8af
Document Type :
article
Full Text :
https://doi.org/10.3390/molecules29133211