Theoretical studies of metal-organic frameworks: Calculation methods and applications in catalysis, gas separation, and energy storage

Hai, Guangtong; Wang, Haihui

doi:10.1016/j.ccr.2022.214670

Cited by 41 publications

(15 citation statements)

References 198 publications

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“…Among these, MOFs are novel porous materials composed of metal ions and organic ligands through coordination bonds. Owing to their high surface area, large porosities, and tunable framework, MOFs have been applied in various elds, including gas storage and separation (Hai & Wang, 2022) AuNPs/metal-metalloporphyrin frameworks (AuNPs/MMPF-6(Fe)) nanocomposites using the principle of electrostatic adsorption. Due to the strong synergistic catalysis effects, enlarged active surface area, and high conductivity, the AuNPs/MMPF-6(Fe) composite could ultra-sensitively detect hydroxylamine (Wang et al, 2016).…”

Section: Introductionmentioning

confidence: 99%

A Sensitive and Selective Electrochemical Aptasensor Based On Gold Nanoflower/Polyethyleneimine (Pei)-Functionalized Metal Organic Framework Nanocomposites for Label-Free Determination of Streptomycin in Milk Samples

Hui

Peng

et al. 2023

Food Anal. Methods

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Rapid, accurate, sensitive, and real-time detection of streptomycin (STR) residues in dairy products is very important. In this work, for the rst time, the gold nano ower/polyethyleneimine functionalized metal organic framework (AuNF-PEI-MIL-101(Cr)) nanocomposites were synthesized via hydrothermal method and characterized using various techniques (SEM, TEM, XRD, FT-IR and XPS). Then, a novel electrochemical aptasensor was constructed for the detection of STR based on AuNF-PEI-MIL-101(Cr) nanocomposites. The gold electrode (GE) modi ed with AuNF-PEI-MIL-101(Cr) can immobilize a large number of thiolated STR aptamer via the Au-S bond. When the target STR was in the presence, the current signal was reduced due to the speci c binding of STR towards the aptamer. The results indicated that the aptasensor had a wide linear range towards STR (0.01-400 nM) with a low detection limit of 0.003 nM under the optimal conditions. Moreover, the aptasensor exhibited good selectivity, reproducibility, and stability. In addition, the STR in the cow, sheep, and goat milk samples was detected by the spiked recovery method, and satisfactory results were obtained. The method provides an e cient pathway for the sensitive detection of STR. Highlights 1. The presence of AuNF-PEI-MIL-101(Cr) on the sensor surface increases the aptamer loading e ciency.2. The developed aptasensor exhibits wide linear range and low detection limit for streptomycin.3. The aptasensor shows high sensitivity and selectivity. 4. Fabricated aptasensor can be proposed for monitoring other antibiotics in foodstuffs.

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Section: Introductionmentioning

confidence: 99%

A Sensitive and Selective Electrochemical Aptasensor Based On Gold Nanoflower/Polyethyleneimine (Pei)-Functionalized Metal Organic Framework Nanocomposites for Label-Free Determination of Streptomycin in Milk Samples

Hui

Peng

et al. 2023

Food Anal. Methods

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“…On these bases, it is important to summarize time by time, the state-of-the-art progress in the design of a variety of semiconductor composite photocatalysts for energy and environmental applications. In recent years different review articles were focalized on photocatalysis, from base properties [ 21 , 22 , 23 , 24 ] to materials [ 25 , 26 , 27 , 28 ] and to applications.…”

Section: Introduction: Importance and Limitsmentioning

confidence: 99%

Advances in Hybrid Composites for Photocatalytic Applications: A Review

2022

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Heterogeneous photocatalysts have garnered extensive attention as a sustainable way for environmental remediation and energy storage process. Water splitting, solar energy conversion, and pollutant degradation are examples of nowadays applications where semiconductor-based photocatalysts represent a potentially disruptive technology. The exploitation of solar radiation for photocatalysis could generate a strong impact by decreasing the energy demand and simultaneously mitigating the impact of anthropogenic pollutants. However, most of the actual photocatalysts work only on energy radiation in the Near-UV region (<400 nm), and the studies and development of new photocatalysts with high efficiency in the visible range of the spectrum are required. In this regard, hybrid organic/inorganic photocatalysts have emerged as highly potential materials to drastically improve visible photocatalytic efficiency. In this review, we will analyze the state-of-art and the developments of hybrid photocatalysts for energy storage and energy conversion process as well as their application in pollutant degradation and water treatments.

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“…110,000. 21 Such a large number of MOFs hold great promise for screening efficient CO 2 RR electrocatalytic materials. Sun et al systematically investigated a family of emerging 2D MOFs via density functional theory (DFT) calculations and predicted that a Mo-based MOF presented promising capability for CO 2 activation and reduction under ambient conditions.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Metal–organic frameworks (MOFs) are a kind of porous materials constructed by coordination bonds between organic ligands and metal nodes. − Due to their large specific surface area, accessible active metal sites, and adjustable porosity, MOFs have become one of the most promising electrocatalytic materials and have attracted more and more attention. − In recent years, great efforts have been devoted to developing various efficient MOF-based electrocatalytic materials for CO 2 RR, including rational confinement engineering, MOF encapsulation, , ligand engineering, hydrophobic perfluoroalkane modification, and so on. Although these strategies have achieved great success, they are often limited by the tedious synthesis process. , In other words, it is of great significance to screen out MOF materials that can be directly used for electrocatalytic CO 2 RR without further processing.…”

Section: Introductionmentioning

confidence: 99%

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High-Throughput Computational Screening of Metal–Organic Frameworks as High-Performance Electrocatalysts for CO₂RR

et al. 2022

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Metal–organic frameworks (MOFs) are considered as promising electrocatalytic materials for the carbon dioxide reduction reaction (CO2RR) due to their various excellent properties. Here, through multistep high-throughput screening of the Computation-Ready, Experimental (CoRE) MOF database, including structural rationality check, pore size screening, adsorption capacity prediction, open metal site identification, CO2 molecular activation capacity, and reaction path calculation, MOFs named GAFRUD, CAJQEL, and cg400449c are identified as potential catalysts for electrocatalytic CO2RR. Furthermore, based on density functional theory calculations, we propose that the polarity of the coordination bonds between the metal atoms and the coordination atoms in ligands has a significant impact on the activation of CO2 molecules, and the selectivity of HCOOH mainly depends on the adsorption energy difference between *HCOO and *COOH. This principle is further validated by the experimental results, which will provide guidelines for the rational design of MOF-based electrocatalysts for CO2RR.

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Theoretical studies of metal-organic frameworks: Calculation methods and applications in catalysis, gas separation, and energy storage

Cited by 41 publications

References 198 publications

A Sensitive and Selective Electrochemical Aptasensor Based On Gold Nanoflower/Polyethyleneimine (Pei)-Functionalized Metal Organic Framework Nanocomposites for Label-Free Determination of Streptomycin in Milk Samples

A Sensitive and Selective Electrochemical Aptasensor Based On Gold Nanoflower/Polyethyleneimine (Pei)-Functionalized Metal Organic Framework Nanocomposites for Label-Free Determination of Streptomycin in Milk Samples

Advances in Hybrid Composites for Photocatalytic Applications: A Review

High-Throughput Computational Screening of Metal–Organic Frameworks as High-Performance Electrocatalysts for CO₂RR

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Theoretical studies of metal-organic frameworks: Calculation methods and applications in catalysis, gas separation, and energy storage

Cited by 41 publications

References 198 publications

A Sensitive and Selective Electrochemical Aptasensor Based On Gold Nanoflower/Polyethyleneimine (Pei)-Functionalized Metal Organic Framework Nanocomposites for Label-Free Determination of Streptomycin in Milk Samples

A Sensitive and Selective Electrochemical Aptasensor Based On Gold Nanoflower/Polyethyleneimine (Pei)-Functionalized Metal Organic Framework Nanocomposites for Label-Free Determination of Streptomycin in Milk Samples

Advances in Hybrid Composites for Photocatalytic Applications: A Review

High-Throughput Computational Screening of Metal–Organic Frameworks as High-Performance Electrocatalysts for CO2RR

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High-Throughput Computational Screening of Metal–Organic Frameworks as High-Performance Electrocatalysts for CO₂RR