Quantum Mechanical Calculations for Biomass Valorization over Metal‐Organic Frameworks (MOFs)

2021 ◽  
Author(s):  
Jyun-Yi Yeh ◽  
Shih-Cheng Li ◽  
Celine Chen ◽  
Kevin C.-W. Wu ◽  
Yi-Pei Li
Keyword(s):  
Metal Organic Frameworks ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Biomass Valorization ◽  
Metal Organic

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Low Frequency ◽  
Rotor Dynamics ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Void Space ◽  
Ab Initio Simulations ◽  
Metal Organic ◽  
Insight Into

<div>Understanding the nature of the interatomic interactions present within the pores of metal-organic frameworks</div><div>is critical in order to design and utilize advanced materials</div><div>with desirable applications. In ZIF-8 and its cobalt analogue</div><div>ZIF-67, the imidazolate methyl-groups, which point directly</div><div>into the void space, have been shown to freely rotate - even</div><div>down to cryogenic temperatures. Using a combination of ex-</div><div>perimental terahertz time-domain spectroscopy, low-frequency</div><div>Raman spectroscopy, and state-of-the-art ab initio simulations,</div><div>the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully charac-</div><div>terized within the context of a quantum-mechanical hindered-</div><div>rotor model. The results lend insight into the fundamental</div><div>origins of the experimentally observed methyl-rotor dynamics,</div><div>and provide valuable insight into the nature of the weak inter-</div><div>actions present within this important class of materials.</div>

Two-dimensional metal–organic framework nanosheets for highly efficient electrocatalytic biomass 5-(hydroxymethyl)furfural (HMF) valorization

2020 ◽  
Vol 8 (39) ◽  
pp. 20386-20392
Author(s):  
Mengke Cai ◽  
Yawei Zhang ◽  
Yiyue Zhao ◽  
Qinglin Liu ◽  
Yinle Li ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Two Dimensional ◽  
Biomass Valorization ◽  
Hydroxymethyl Furfural ◽  
Highly Efficient ◽  
Electrocatalytic Performance ◽  
Metal Organic ◽  
Furandicarboxylic Acid ◽  
Organic Framework

2D metal–organic frameworks (MOFs) could promote biomass valorization, and electrooxidation of 5-(hydroxymethyl)furfural (HMF) into 2,5-furandicarboxylic acid (FDCA) with a highly efficient electrocatalytic performance.

scholarly journals Functionalized Metal-Organic Framework Catalysts for Sustainable Biomass Valorization

2020 ◽  
Vol 2020 ◽  
pp. 1-11
Author(s):  
Xiaofang Liu ◽  
Zhigang Liu ◽  
Rui Wang
Keyword(s):  
Heterogeneous Catalysis ◽  
Specific Surface ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
High Specific Surface Area ◽  
Order Structure ◽  
Biomass Valorization ◽  
Texture Properties ◽  
Metal Organic ◽  
Comprehensive Discussion

Currently, pristine and functionalized metal-organic frameworks (MOFs) are introduced in heterogeneous catalysis for biomass upgrading owing to the specific texture properties including regular higher-order structure, high specific surface area, and the precisely tailored diversity. The purpose of this review is to afford a comprehensive discussion of the most applications in biomass refinery. We highlight recently developed four types of MOFs like pristine MOFs and their composites, MOF-supported metal NPs, acid-functionalized MOFs, and biofunctionalized MOFs for production of green, sustainable, and industrially acceptable biomass-derived platform molecules: (1) upgrading of saccharides, (2) upgrading of furan derivatives, and (3) upgrading of other biobased compounds.

Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000

2018 ◽  
Vol 20 (3) ◽  
pp. 1778-1786 ◽  
Author(s):  
Xin-Ping Wu ◽  
Laura Gagliardi ◽  
Donald G. Truhlar
Keyword(s):  
Force Field ◽  
Metal Organic Frameworks ◽  
Quantum Mechanical ◽  
Mechanical Method ◽  
Metal Organic

A force field is presented for NU-1000 and tested by electronically embedded QM/MM calculations, which yield accurate structures and relative energies for various proton topologies.

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Low Frequency ◽  
Rotor Dynamics ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Void Space ◽  
Ab Initio Simulations ◽  
Metal Organic ◽  
Insight Into

<div>Understanding the nature of the interatomic interactions present within the pores of metal-organic frameworks</div><div>is critical in order to design and utilize advanced materials</div><div>with desirable applications. In ZIF-8 and its cobalt analogue</div><div>ZIF-67, the imidazolate methyl-groups, which point directly</div><div>into the void space, have been shown to freely rotate - even</div><div>down to cryogenic temperatures. Using a combination of ex-</div><div>perimental terahertz time-domain spectroscopy, low-frequency</div><div>Raman spectroscopy, and state-of-the-art ab initio simulations,</div><div>the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully charac-</div><div>terized within the context of a quantum-mechanical hindered-</div><div>rotor model. The results lend insight into the fundamental</div><div>origins of the experimentally observed methyl-rotor dynamics,</div><div>and provide valuable insight into the nature of the weak inter-</div><div>actions present within this important class of materials.</div>

Sign in / Sign up

Export Citation Format

Share Document