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Item type:Publication, Potential‑Driven Tetragonal CuFe2O4 Phase Transition Enables Near‑Complete Nitrate‑to‑Ammonia Conversion with Minimal Nitrite Accumulation(2026-07-05)The development of electrocatalyst for nearly complete electrocatalytic nitrate reduction without accumulating nitrites in the product feed is indispensable for sustainable nitrate contaminated wastewater treatment and carbon-neutral green ammonia production. In this study, CuFe 2 O 4 nanowires could mimic the bifunctional nature of nitrite reductase where Cu act as nitrate adsorption and deoxygenation center while Fe promoted adsorption of H* and the reduction of *NO to NH 2 . We demonstrate the involvement of a hydride‑transfer pathway supported by obtaining four‑electron transfer from rotating‑disk voltammetry and further corroborated by the mechanistic insights obtained from DFT analysis. The faradaic efficiency for ammonia exceeded 95% at all applied potentials, with an ammonia‑to‑nitrite yield‑rate ratio of 13 at −1.1 V vs. Reversible Hydrogen Electrode. The enhanced nitrite reduction was due to the potential dependent cubic to tetragonal phase transition at higher overpotential exposing undercoordinated iron sites promoting H* adsorption and hydrogenation of *NO. The tandem electrocatalysis mechanism led simultaneously to high NH 3 selectivity, suppressing hydrogen evolution reaction and resulting negligible nitrite accumulation. This work establishes a correlation between ammonia selectivity, surface structure and phase of spinel CuFe 2 O 4 and provides crucial mechanistic insights into reaction pathways of NO 3 - /NO 2 - electroreduction - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Naphthoquinones HSA Results(European Organization for Nuclear Research, 2026-01-19)Molecular dynamics and Boltz-2 results for naphthoquinones derivatives with HSA. - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Chitosan Eco-Friendly Approach to Oil Spill Cleanup: A Combined 2D TD-NMR Relaxation and Computational Modeling Study(Springer Science+Business Media, 2026-01-01)This work investigates the molecular interaction between chitosan, an effective and eco-friendly biopolymer, and crude oil components within petroleum emulsions. This mechanistic investigation combines 2D TD-NMR relaxation and computational modeling to understand chitosan’s role as an adsorbent and demulsifier for applications in environmental remediation. We applied a medium molecular mass chitosan to a series of six petroleum emulsions, spanning a representative range of medium and heavy crude oils (viscosities from 32.52 to 182.07 mm2.s-1 at 20 °C). The 2D D-T2 correlation maps were generated using the PFG-CPMG (Pulsed Field Gradient-Carr-Purcell-Meiboom-Gill) sequence to resolve the changes in oil and water mobility following chitosan addition. The key result is the observation of a characteristic shift in the diffusion coefficient (D) and transverse relaxation time (T2) of the oil component upon chitosan introduction. This shift provides direct evidence of the molecular interaction and the disruption of the emulsion stabilizing film. Furthermore, molecular modeling confirms strong water binding, complementing the TD-NMR findings. Overall, the study successfully demonstrates the utility of TD-NMR and molecular dynamics for mechanistic assessment, providing crucial, direct insight into the demulsification role of chitosan within petroleum emulsions. - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Benzothiazole derivative HSA Results(European Organization for Nuclear Research, 2026-03-11)Molecular dynamics and Boltz-2 results for benzothiazole derivatives with HSA.1 - Some of the metrics are blocked by yourconsent settings
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