Computing the Effect of Metal Substitution in Metal–Organic Frameworks on the Recombination Times of Charge Carriers

2020 ◽  
Vol 124 (44) ◽  
pp. 24372-24378
Author(s):  
Maria A. Syzgantseva ◽  
Nikolay F. Stepanov ◽  
Olga A. Syzgantseva
Keyword(s):  
Metal Organic Frameworks ◽  
Charge Carriers ◽  
Metal Substitution ◽  
Metal Organic

scholarly journals Metal Substitution as the Method of Modifying Electronic Structure of Metal–Organic Frameworks

2019 ◽  
Vol 141 (15) ◽  
pp. 6271-6278 ◽  
Author(s):  
Maria A. Syzgantseva ◽  
Christopher Patrick Ireland ◽  
Fatmah Mish Ebrahim ◽  
Berend Smit ◽  
Olga A. Syzgantseva
Keyword(s):  
Electronic Structure ◽  
Metal Organic Frameworks ◽  
Metal Substitution ◽  
Structure Of Metal ◽  
Metal Organic

scholarly journals Augmenting the Carbon Dioxide Uptake and Selectivity of Metal–Organic Frameworks by Metal Substitution: Molecular Simulations of LMOF-202

ACS Omega ◽  
2020 ◽  
Vol 5 (28) ◽  
pp. 17193-17198 ◽  
Author(s):  
Ankit Agrawal ◽  
Mayank Agrawal ◽  
Donguk Suh ◽  
Shubo Fei ◽  
Amer Alizadeh ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Metal Organic Frameworks ◽  
Molecular Simulations ◽  
Metal Substitution ◽  
Carbon Dioxide Uptake ◽  
Metal Organic

Effect of Isomorphic Metal Substitution on the Fenton and Photo-Fenton Degradation of Methylene Blue Using Fe-Based Metal–Organic Frameworks

2020 ◽  
Vol 12 (8) ◽  
pp. 9292-9299 ◽  
Author(s):  
Angelo Kirchon ◽  
Peng Zhang ◽  
Jialuo Li ◽  
Elizabeth A. Joseph ◽  
Wenmiao Chen ◽  
...  
Keyword(s):  
Methylene Blue ◽  
Metal Organic Frameworks ◽  
Metal Substitution ◽  
Metal Organic

scholarly journals Single-site photocatalysts with a porous structure

2012 ◽  
Vol 468 (2143) ◽  
pp. 2099-2112 ◽  
Author(s):  
Xiao Wei ◽  
Kai-Xue Wang ◽  
Xing-Xing Guo ◽  
Jie-Sheng Chen
Keyword(s):  
Porous Structure ◽  
Reaction Mechanisms ◽  
Metal Organic Frameworks ◽  
Charge Carriers ◽  
Single Site ◽  
Promising Strategy ◽  
Metal Organic ◽  
Better Than ◽  
Active Centres ◽  
Catalytic Performances

A photocatalytic reaction involves charge separation and transfer under photo-irradiation, and the photogenerated charge carriers (holes and electrons) are responsible for the photocatalytic activity of the catalyst. The active centres in a single-site photocatalyst are the isolated and spatially separated sites that may interact with reactants after photo-irradiation. Generally, single-site photocatalysts perform better than other types of photocatalysts owing to the presence of the efficient active centres. A porous structure can provide more single sites and special passages for charge transport. Thus, the introduction of a porous structure into a photocatalyst may result in markedly enhanced photocatalytic reactivity, providing a promising strategy for the design and fabrication of novel photocatalysts with high performances. In this review, we summarize the developments in single-site photocatalysts, particularly those with a porous structure, such as metal-incorporated zeolites, metal–organic frameworks and porous semiconductor photocatalysts. The synthesis, structures and catalytic performances of these single-site photocatalysts have been described, and characterization and reaction mechanisms for single-site photocatalysts have also been detailed. Finally, we point out the significance of study on single-site photocatalysts with a porous structure.

Computational evaluation of the impact of metal substitution on the 14CH4 storage in PCN-14 metal-organic frameworks

2018 ◽  
Vol 312 ◽  
pp. 168-173 ◽  
Author(s):  
Hongrui Sun ◽  
Jiajin Zhang ◽  
Cui Ouyang ◽  
Zhibo Ren ◽  
Jianwei Li
Keyword(s):  
Metal Organic Frameworks ◽  
Metal Substitution ◽  
Computational Evaluation ◽  
Metal Organic ◽  
The Impact

scholarly journals Computational Screening of Roles of Defects and Metal Substitution on Reactivity of Different Single- vs Double-Node Metal–Organic Frameworks for Sarin Decomposition

2019 ◽  
Author(s):  
MohammadReza MomeniTaheri ◽  
Christopher J. Cramer
Keyword(s):  
Heterogeneous Catalysts ◽  
Metal Organic Frameworks ◽  
Chemical Warfare Agent ◽  
Metal Substitution ◽  
Heterogeneous Catalytic ◽  
Computational Screening ◽  
Periodic Models ◽  
Metal Organic ◽  
Hydrolysis Of ◽  
Defective Sites

Understanding how different factors affect the electronic prop-erties of metal-organic frameworks (MOFs) is critical to under-standing their potential for catalysis and to serve as catalyst supports. In this work, periodic dispersion corrected PBE cal-culations are performed to assess the catalytic activity of dif-ferent Zr6 vs Zr12 metal-organic frameworks (MOFs) for the heterogeneous catalytic hydrolysis of the chemical warfare agent (CWA) sarin. Using a comprehensive series of extended periodic models capable of capturing long-range sar-in/water/framework interactions in both Zr6 and Zr12 MOFs, the effect of numbers and morphologies of defective sites as well as ZrIV substitution with heavier CeIV are thoroughly in-vestigated. Our calculations show that hydrogen bonds in-volving both metal-oxide nodes and organic linkers can play important roles in the catalysis. Insights derived from this work should inform the design and realization of more effec-tive and robust next-generation MOF-based heterogeneous catalysts.

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