Unveiling the Electrocatalytic Activity of Cobaloxime Metallolinker in the UU-100(Co) Metal–Organic Framework toward the H<sub>2</sub> Evolution Reaction: A DFT Study

Joshi, Himani; Sinha, Nilima; Parveen, Kahkasha; Pakhira, Srimanta

doi:10.1021/acs.energyfuels.3c03013

Energy Fuels

2023

DOI: 10.1021/acs.energyfuels.3c03013

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Unveiling the Electrocatalytic Activity of Cobaloxime Metallolinker in the UU-100(Co) Metal–Organic Framework toward the H₂ Evolution Reaction: A DFT Study

Himani Joshi,

Nilima Sinha,

Kahkasha Parveen

et al.

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2024

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Cited by 3 publications

References 82 publications

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Role of the Quantum Interactions in H₂ Adsorption on Late Transition Metal Chelated Linkers of Covalent Organic Frameworks

Joshi,

Pakhira

2024

ChemPhysChem

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Transition metal (Tm) chelation is an effective strategy to achieve optimal binding enthalpy (▵H) of H2‐adsorption in the linkers of covalent organic frameworks (COFs). The first principle‐based DFT method has been implemented to determine the H2 adsorption in nine organic linkers chelated with transition metal atoms from Cr to Zn. The obtained range of binding enthalpy for single H2 adsorbed on the pure and chelated complexes is −7 to −20 kJ/mol, which is required for onboard H2 storage. The Linker‐3 chelated with Ni (II) metal exhibits the most favorable binding enthalpy of approximately −18.72 kJ/mol for the single adsorbed H2 molecule, which falls within the physisorption range. Some of the complexes have shown the binding enthalpy range between physisorption and chemisorption, i. e., in that case, H2 binds via Kubas interactions. However, physisorption‐based complexes are preferable to others because physisorption is a reversible process with rapid kinetics. This study reveals that the dispersion, polarization, and electrostatic interactions mainly contribute to the binding enthalpy of H2 adsorption. Molecular surface potential analysis verifies the origin of induced dipole moment in the H2 molecule, which enhances the hydrogen adsorption in transition metal chelated COFs.

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Role of the Quantum Interactions in H₂ Adsorption on Late Transition Metal Chelated Linkers of Covalent Organic Frameworks

Joshi,

Pakhira

2024

ChemPhysChem

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Investigating CO2 electro-reduction mechanisms: DFT insight into earth-abundant Mn diimine catalysts for CO2 conversions over hydrogen evolution reaction, feasibility, and selectivity considerations

Panneerselvam,

Albuquerque,

Segtovich

et al. 2024

Front. Chem. Sci. Eng.

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Enhancement of H2 physisorption in covalent organic Framework's linkers by Li-decoration

Joshi,

Pakhira

2024

International Journal of Hydrogen Energy

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Unveiling the Electrocatalytic Activity of Cobaloxime Metallolinker in the UU-100(Co) Metal–Organic Framework toward the H₂ Evolution Reaction: A DFT Study

Cited by 3 publications

References 82 publications

Role of the Quantum Interactions in H₂ Adsorption on Late Transition Metal Chelated Linkers of Covalent Organic Frameworks

Role of the Quantum Interactions in H₂ Adsorption on Late Transition Metal Chelated Linkers of Covalent Organic Frameworks

Investigating CO2 electro-reduction mechanisms: DFT insight into earth-abundant Mn diimine catalysts for CO2 conversions over hydrogen evolution reaction, feasibility, and selectivity considerations

Enhancement of H2 physisorption in covalent organic Framework's linkers by Li-decoration

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Unveiling the Electrocatalytic Activity of Cobaloxime Metallolinker in the UU-100(Co) Metal–Organic Framework toward the H2 Evolution Reaction: A DFT Study

Cited by 3 publications

References 82 publications

Role of the Quantum Interactions in H2 Adsorption on Late Transition Metal Chelated Linkers of Covalent Organic Frameworks

Role of the Quantum Interactions in H2 Adsorption on Late Transition Metal Chelated Linkers of Covalent Organic Frameworks

Investigating CO2 electro-reduction mechanisms: DFT insight into earth-abundant Mn diimine catalysts for CO2 conversions over hydrogen evolution reaction, feasibility, and selectivity considerations

Enhancement of H2 physisorption in covalent organic Framework's linkers by Li-decoration

Contact Info

Product

Resources

About

Unveiling the Electrocatalytic Activity of Cobaloxime Metallolinker in the UU-100(Co) Metal–Organic Framework toward the H₂ Evolution Reaction: A DFT Study

Role of the Quantum Interactions in H₂ Adsorption on Late Transition Metal Chelated Linkers of Covalent Organic Frameworks

Role of the Quantum Interactions in H₂ Adsorption on Late Transition Metal Chelated Linkers of Covalent Organic Frameworks