Tailoring parameters for QM/MM simulations: accurate modeling of adsorption and catalysis in zirconium-based metal–organic frameworks-Reference-Cited by-同舟云学术

Tailoring parameters for QM/MM simulations: accurate modeling of adsorption and catalysis in zirconium-based metal–organic frameworks

Published:2024 Issue:30 Volume:26 Page:20388-20398
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kao Yu-Chi¹,Wang Yi-Ming¹,Yeh Jyun-Yi¹²,Li Shih-Cheng¹,Wu Kevin C.-W.¹²³^ORCID,Lin Li-Chiang¹⁴^ORCID,Li Yi-Pei¹⁵^ORCID

Affiliation:

1. Department of Chemical Engineering, National Taiwan University, No. 1, Sec. 4, Roosevelt Road, Taipei 10617, Taiwan

2. International Graduate Program of Molecular Science and Technology (NTU-MST), National Taiwan University, No. 1, Sec. 4, Roosevelt Road, Taipei 10617, Taiwan

3. Department of Chemical Engineering and Materials Science, Yuan Ze University, Chung-Li, Taoyuan, Taiwan

4. William G. Lowrie Department of Chemical and Biomolecular Engineering, The Ohio State University, 151 West Woodruff Avenue, Columbus, OH, 43210-1350, USA

5. Taiwan International Graduate Program on Sustainable Chemical Science and Technology (TIGP-SCST), No. 128, Sec. 2, Academia Road, Taipei, 11529, Taiwan

Abstract

This study presents a QM/MM model with tailored parameters that can accurately simulate adsorption and catalysis in Zr-MOFs, achieving good agreement with experimental data for a variety of adsorbates and reactions.

Funder

National Science and Technology Council

Ministry of Education

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP00681J

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