Recent advances in computational study and design of MOF catalysts for CO2 conversion

Chen, Haoyuan

doi:10.3389/fenrg.2022.1016406

Cited by 4 publications

(2 citation statements)

References 86 publications

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“…Recently, extensive analysis has been performed to comprehend the role of MOF in drug delivery application via experimental techniques, while theoretical aspects were less explored. Computational studies offer atomic-level insights analysis of structure and properties of MOFs, which are difficult to obtain experimentally (Zhang S. et al, 2020;Chen, 2022;Demir et al, 2023). These insights help in understanding the fundamental mechanisms of MOF behavior and optimizing their design for specific drug delivery applications (Erucar and FIGURE 13 (A) Necrosis and apoptosis assays were used to assess the effects of MOFs, MOF-DOX, and MOF-DOX@DPSCM on CAL27 cells in vitro.…”

Section: Computational Analysis Of Metal Organic Framework In Drug De...mentioning

confidence: 99%

MOFs for next-generation cancer therapeutics through a biophysical approach—a review

Shano,

Karthikeyan,

Kennedy

et al. 2024

Front. Bioeng. Biotechnol.

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Metal-organic frameworks (MOFs) have emerged as promising nanocarriers for cancer treatment due to their unique properties. Featuring high porosity, extensive surface area, chemical stability, and good biocompatibility, MOFs are ideal for efficient drug delivery, targeted therapy, and controlled release. They can be designed to target specific cellular organelles to disrupt metabolic processes in cancer cells. Additionally, functionalization with enzymes mimics their catalytic activity, enhancing photodynamic therapy and overcoming apoptosis resistance in cancer cells. The controllable and regular structure of MOFs, along with their tumor microenvironment responsiveness, make them promising nanocarriers for anticancer drugs. These carriers can effectively deliver a wide range of drugs with improved bioavailability, controlled release rate, and targeted delivery efficiency compared to alternatives. In this article, we review both experimental and computational studies focusing on the interaction between MOFs and drug, explicating the release mechanisms and stability in physiological conditions. Notably, we explore the relationship between MOF structure and its ability to damage cancer cells, elucidating why MOFs are excellent candidates for bio-applicability. By understanding the problem and exploring potential solutions, this review provides insights into the future directions for harnessing the full potential of MOFs, ultimately leading to improved therapeutic outcomes in cancer treatment.

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Section: Computational Analysis Of Metal Organic Framework In Drug De...mentioning

confidence: 99%

MOFs for next-generation cancer therapeutics through a biophysical approach—a review

Shano,

Karthikeyan,

Kennedy

et al. 2024

Front. Bioeng. Biotechnol.

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“…In order to clarify the catalytic mechanism, activation energy of processes, and information about the active site, cluster-based density functional theory (DFT) simulations have been frequently employed by many researchers. [128,129] In a study by Feng et al, related to ZIF-67 derived nanocarbon composite, DFT simulations suggested that oxygen, HMF, and methanol molecules are adsorbed and activated on CÀ N materials. [130]…”

Section: Impact Of Mofs Properties On Biomass Conversionmentioning

confidence: 99%

Current Status and Challenges for Metal‐Organic‐Framework‐Assisted Conversion of Biomass into Value‐Added Chemicals

Srivastava,

Lappalainen,

Rusanen

et al. 2023

ChemPlusChem

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Owing to the abundance of availability, low cost, and environmental‐friendliness, biomass waste could serve as a prospective renewable source for value‐added chemicals. Nevertheless, biomass conversion into chemicals is quite challenging due to the heterogeneous nature of biomass waste. Biomass‐derived chemicals are appealing sustainable solutions that can reduce the dependency on existing petroleum‐based production. Metal‐organic frameworks (MOFs)‐based catalysts and their composite materials have attracted considerable amounts of interest in biomass conversion applications recently because of their interesting physical and chemical characteristics. Due to their tunability, the catalytic activity and selectivity of MOF‐based catalyst/composite materials can be tailored by functionalizing them with a variety of functional groups to enhance biomass conversion efficiency. This review focuses on the catalytic transformation of lignocellulosic biomass into value‐added chemicals by employing MOF‐based catalyst/composite materials. The main focus is given to the production of the platform chemicals HMF and Furfural from the corresponding (hemi)cellulosic biomass, due to their versatility as intermediates for the production of various biobased chemicals and fuels. The effects of different experimental parameters on the conversion of biomass by MOF‐based catalysts are also included. Finally, current challenges and perspectives of biomass conversion into chemicals by MOF‐based catalysts are highlighted.

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Rational Design of Advanced Metal Organic Framework‐Based Nanostructured Catalysts toward Electrocatalytic CO₂ Conversion: A Mini Review

Alghamdi,

Al-Dolaimy,

Abdulrahman Althobaiti

et al. 2023

Energy Tech

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Carbon dioxide emission into the atmosphere, which originates from fossil fuels consumption, has led to a serious environmental and energy crisis. Electrochemical CO2 reduction reaction (CO2RR) into valuable chemicals such as carbon monoxide, ethanol, ethylene, and methane not only help lower the CO2 concentration in the atmosphere but is also beneficial for sustainable energy production. Therefore, numerous works are assigned to improving efficient electrocatalytic materials for the selective CO2RR. Metal–organic framework (MOF)‐derived catalytic materials mostly based on transition metals demonstrate permissible CO2RR owing to their specific composition, tunable surface nanostructure and texture, and affordable market prices. In this work, the best effort is put to describe the most basic concept of electrochemical CO2RR to provide a consensus. The effect of MOF structure and surface analysis are discussed. This is reason that MOFs as catalysts for electrochemical CO2RR offers several advantages over traditional catalysts, such as tunable surface structure, multifunctionality, selectivity control, and stability under CO2RR operation. And then, some of the most recent reported works on MOF‐based catalysts are summarized, to provide and inspire further investigations and ideas in this research field. However, despite these advantages, there are still research gaps that need to be addressed. Some of these gaps include being cost‐effective and economical process for preparing MOF‐based catalysts, long‐term stability for industrial usage, and scalability of the catalyst. Thereby, further studies are essential to fully exploit the potential of MOFs in advancing CO2RR technologies.

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Recent advances in computational study and design of MOF catalysts for CO2 conversion

Cited by 4 publications

References 86 publications

MOFs for next-generation cancer therapeutics through a biophysical approach—a review

MOFs for next-generation cancer therapeutics through a biophysical approach—a review

Current Status and Challenges for Metal‐Organic‐Framework‐Assisted Conversion of Biomass into Value‐Added Chemicals

Rational Design of Advanced Metal Organic Framework‐Based Nanostructured Catalysts toward Electrocatalytic CO₂ Conversion: A Mini Review

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Recent advances in computational study and design of MOF catalysts for CO2 conversion

Cited by 4 publications

References 86 publications

MOFs for next-generation cancer therapeutics through a biophysical approach—a review

MOFs for next-generation cancer therapeutics through a biophysical approach—a review

Current Status and Challenges for Metal‐Organic‐Framework‐Assisted Conversion of Biomass into Value‐Added Chemicals

Rational Design of Advanced Metal Organic Framework‐Based Nanostructured Catalysts toward Electrocatalytic CO2 Conversion: A Mini Review

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Product

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Rational Design of Advanced Metal Organic Framework‐Based Nanostructured Catalysts toward Electrocatalytic CO₂ Conversion: A Mini Review