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NH-MIL-125(Ti) and its functional nanomaterials - a versatile platform in the photocatalytic arena.

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January 2025

Centre for Nano Science and Nano Technology, S 'O' A (Deemed to be University), Bhubaneswar-751 030, Odisha, India.

Titanium (Ti)-based MOFs are promising materials known for their porosity, stability, diverse valence states, and a lower conduction band (CB) than Zr-MOFs. These features support stable ligand-to-metal charge transfer (LMCT) transitions under photoirradiation, enhancing photocatalytic performance. However, Ti-MOF structures remain a challenge owing to the highly volatile and hydrophilic nature of ionic Ti precursors.

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Since hydrogen is a promising alternative to fossil fuels due to its high energy density and environmental friendliness, water electrolysis for hydrogen production has received widespread attentions wherein the development of active and stable catalytic materials is a key research direction. This article designs a dual transition metal doped functional graphene for hydrogen evolution reaction via density functional theory calculations. Among varied combinations, 16 candidates are screened out that are expected to be stable as reflected by the criterion of formation energy Ef < 0 and active due to its free energy of hydrogen adsorption ∆GH within the window of ±0.

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