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Creators/Authors contains: "Bastakoti, Bishnu P"

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  1. Metal carbides, nitrides, or carbonitrides of early transition metals, better known as MXenes, possess notable structural, electrical, and magnetic properties. Analyzing electronic structures by calculating structural stability, band structure, density of states, Bader charge transfer, and work functions utilizing first principle calculations, we revealed that titanium nitride MXenes, namely TiN and TiN, have excess anionic electrons in their lattice voids, making them MXene electrides. Bulk TiN has competing antiferromagnetic (AFM) and ferromagnetic(FM) configurations with slightly more stable AFM configuration, while the TiN MXene is nonmagnetic. Although TiN favors AFM configuration with hexagonal crystal systems having point group symmetry, TiN does not support altermagnetism. The monolayer of the TiN MXene is a ferromagnetic electride. These unique properties of having non-nuclear interstitial anionic electrons in the electronic structure of titanium nitride MXene have not yet been reported in the literature. Density functional theory calculations show TiN is neither an electride, MXene, or magnetic. 
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    Free, publicly-accessible full text available January 13, 2027
  2. The careful modulation of RuO2content in TiO2nanostructures plays a crucial role in optimizing photochemical properties resulting in water splitting under visible light, making them promising candidates for solar-driven hydrogen generation. 
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    Free, publicly-accessible full text available May 13, 2026
  3. Iron oxide nanoparticles (IONPs) were synthesized via a block copolymer-assisted hydrothermal method and the phase purity and the crystal structure were investigated by X-ray diffraction. The Rietveld analysis of X-ray diffractometer spectra shows the hexagonal phase symmetry of α-Fe2O3. Further, the vibrational study suggests Raman active modes: 2A1g + 5Eg associated with α-Fe2O3, which corroborates the Rietveld analysis and orbital analysis of 2PFe. The superparamagnetic behavior is confirmed by magnetic measurements performed by the physical properties measurement system. The systematic study of the Congo red (CR) interaction with IONPs using a UV-visible spectrophotometer and a liquid chromatography–tandem mass spectrometry system equipped with a triple quadrupole mass analyzer and an electrospray ionization interface shows effective adsorption. In visible light, the Fe2O3 nanoparticles get easily excited and generate electrons and holes. The photogenerated electrons reduce the Fe3+ ions to Fe2+ ions. The Fe2+/H2O2 oxidizes CR by the Fenton mechanism. The strong adsorption ability of prepared nanoparticles towards dyes attributes the potential candidates for wastewater treatment and other catalytic applications. 
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