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Computational Chemistry Lab Department of Chemistry, Visva-Bharati
Metal-Organic Frameworks (MOFs) and
Covalent Organic Frameworks (COFs)
Metal-organic frameworks (MOFs) and Covalent organic frameworks (COFs) are an emerging class of crystalline, highly ordered two-dimensional (2D) or three-dimensional (3D) porous materials. Nowadays the researchers have predicted the existence of one-dimensional (1D) MOFs and COFs. The two new porous materials, namely, MOFs and COFs have emerged with a large degree of variability for inorganic metals, organic linkers, and ligands. MOFs/COFs have picked up great attention in on-going research because of structurally precise material.
We are currently involved in the following key research areas:
(i) Catalysis: MOFs and COFs family offers large surface area, porosity as well as high stability. Their highly porous nature facilitate the diffusion of substrates/products, hence, improving the diffusion kinetics and large surface area provide large amount of active sites to participate in a catalytic reaction. Towards this objective, we focus on the development of new MOF/COF-based electrocatalysts for hydrogen evoluton reaction (HER), oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). Recently, we are working on the catalytic Nitrogen (N2) fixation and Carbon dioxide (CO2) conversion into value added chemicals/fuels by using MOFs and COFs as a heterogeneous catalyst.
(ii) Batteries: MOFs/COFs are regarded as ideal platforms for electrochemical energy storage applications because of its porous nature, π-conjugated structure, high surface area, multiple redox-active sites. Abundant redox-active groups and minimal inactive groups increase the capacity of the electrode material. Large π-conjugated systems facilitate the charge and ion transport, which in turn enhance the rate performance and cyclability. The porous nature of MOFs/COFs along with high surface area helps in fast ionic transport due to the adsorption of electrolytes in the pores. This becomes the another research focus of our group.
(iii) Spintronics: Concerning about the rapid-rising mobile-internet real world applications, the emergence of a new kind of spintronics material is urgent to obtain high-performance spintronics devices. In this context, MOFs open up great opportunities to fertilize the family of spintronics devices. Indeed, the self-assembly synthetic technique of MOFs provide flexible selection of metal atom/clusters and organic ligands, which leads to the unprecedented surge in the ever-escalating field of MOF research to explore its unique electronic and magnetic properties.
(iv) Chemical Sensors: We are focusing on the sensitive and selective detection of harmful gases or explosive molecules using MOFs/COFs. Owing to their large internal surface areas, extensive porosity, high degree of crystallinity and affinities towards guests as well as presence of coordinatively unsaturated open metal sites, we are keen interest in finding their wide range of applications for environmental safety, chemical threat detection etc. We focus on the changes in electronic, optical, magnetic and transport properties of 2D MOF and COF, which can monitor their sensing ability and allow us to find their utility as chemical sensors.
Bis(dithioline)-Based Metal-Organic Frameworks with Superior Electronic and Magnetic Properties: Spin Frustration to Spintronics
Coronene-based Metal-Organic Framework: A Theoretical Exploration
The success of such prediction lies on the experimental synthesis of Fe-based coronene MOF later by Dong et. al (Nat. Commun., 2018, 9, 2637).
Azine-Linked Covalent Organic Framework Used For Nitroexplosive Detection
Representative Publications:
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P Das, A Ghosh, P Sarkar, "Hot Carrier Controlled Nitrogen Fixation Reaction in Metal-Free Boron-Anchored Aza-COF: Insight from Nonadiabatic Molecular Dynamics Simulation," J. Phys. Chem. Lett. 2024, 15, 18, 4898–4905 (Link)
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B Ball, P Sarkar, "Tuning the Structural Skeletal of a Phenanthroline-based Covalent Organic Framework for better Electrochemical Performance as Cathode Material for Zn-Ion Batteries: A Theoretical Exploration," Phys. Chem. Chem. Phys. 2021, 23, 12644-12653. (Link)
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B Ball, P Sarkar, "Triazine and Keto Functionalized Porous Covalent Organic Framework as a Promising Anode Material for Na-Ion Batteries: A First-Principles Study," J. Phys. Chem. C 2020, 124, 15870-15878. (Link)
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B Ball, C Chakravarty, P Sarkar, "Silicon and Phosphorus Co-doped Bipyridine-Linked Covalent Triazine Framework as a Promising Metal-Free Catalyst for Hydrogen Evolution Reaction: A Theoretical Investigation," J. Phys. Chem. Lett. 2020, 11, 1542–1549. (Link)
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C Chakravarty, B Mandal, P Sarkar, "Multifunctionalities of an azine-linked covalent organic framework: from nanoelectronics to nitroexplosive detection and conductance switching," J. Phys. Chem. C 2018, 122, 3245–3255. (Link)
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C Chakravarty, B Mandal, P Sarkar, "Bis (iminothiolato)-Based One Dimensional Metal-Organic Framework: Robust Bipolar Magnetic Semiconductor with Reversal of Spin-Polarization," J. Phys. Chem. C 2020, 124, 37–43. (Link)
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B Ball, C Chakravarty, P Sarkar, "Two-Dimensional Covalent Triazine Framework as a Promising Anode Material for Li-Ion Batteries," J. Phys. Chem. C 2019, 123, 30155–30164. (Link)
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C Chakravarty, B Mandal, P Sarkar, "Bis(dithioline)-Based Metal–Organic Frameworks with Superior Electronic and Magnetic Properties: Spin Frustration to Spintronics and Gas Sensing," J. Phys. Chem. C 2016, 120, 28307–28319. (Link)
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C Chakravarty, B Mandal, P Sarkar, "Coronene-based metal–organic framework: A theoretical exploration," Phys. Chem. Chem. Phys., 2016,18, 25277-25283. (Link)
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B Mandal, P Sarkar, "A new two-dimensional metal–organic framework with high spin-filtering efficiency," Phys. Chem. Chem. Phys., 2015,17, 17437-17444. (Link)
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