The novel material, one-dimensional lepidocrocite (1DL) titanate, is attracting industrial and scientific interest because of its applicability to a wide range of practical applications and its ease of synthesis and scale up of production. In this study, we investigated the CO2 adsorption capability and pore structures of 1DL freeze-dried and lithium chloride washed air-dried powders. The synthesized 1DL was characterized by X-ray diffraction, Raman spectroscopy, and scanning electron microscopy. Using the constant-volume method, CO2 gas adsorption revealed that the 1DL exhibits type IV adsorption-desorption isotherms. The heats of adsorption obtained from the adsorption branches are lower than those obtained from the desorption branches. Brunauer-Emmett-Teller (BET) analysis, using N2 gas adsorption isotherms at 77 K showed that 1DL possesses 80.2 m2/g of BET specific surface area. Nonlocal density functional theory analysis indicated that two types of pores, meso-pores and ultramicro pores, exist in the 1DL freeze-dried powders. This work provides deep insights into the pore structures and CO2 adsorption mechanisms of 1DL powders.

We report the intercalation of polyacrylonitrile nanoparticles in Ti3C2T x MXene layers through simple sonication. The use of polyacrylonitrile, which was synthesized via radical polymerization, offered dual benefits: (1) It increased the interlayer spacing of MXene, thereby exposing more surface area and enhancing ion transport channels during charge and discharge cycles, and (2) Integrating MXene with polyacrylonitrile enables the creation of a composite with conductive properties, following percolation principle. X-ray diffraction analysis showed an increase in the c-lattice parameter, indicative of the interlayer spacing, from 22.31 & Aring; for the pristine MXene to 37.73 & Aring; for the MXene-polyacrylonitrile composite. The intercalated polyacrylonitrile nanoparticles facilitated the delamination by weakening the interlayer interactions, especially during sonication. Electrochemical assessments revealed significant improvement in the properties of the MXene-polyacrylonitrile composite compared to the pristine MXene. The assembled asymmetric device achieved a good specific capacitance of 32.1 F/g, an energy density of 11.42 W h/kg, and 82.2% capacitance retention after 10,000 cycles, highlighting the practical potential of the MXene-polyacrylonitrile composite.

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 Ti_2N and Ti_3N_2, have excess anionic electrons in their pseudo-atomic structure inside the crystal lattice, making them MXene electrides. Bulk Ti_3N_2 has competing antiferromagnetic (AFM) and ferromagnetic(FM) configurations with slightly more stable AFM configurations, while the Ti_2N MXene is nonmagnetic. Although Ti_3N_2 favors AFM configurations with hexagonal crystal systems having 6/mmm point group symmetry, Ti_3N_2 does not support altermagnetism. The monolayer of the Ti_3N_2 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.

We recently reported on the synthesis of one-dimensional (1D) TiO2- based nanofilaments, (NFs) by reacting water insoluble, earth abundant, and non-toxic Ti-containing precursors, such as TiC, TiB2, and TiSi2, among others, with quaternary ammonium hydroxides, mostly tetramethylammonium hydroxide at near-ambient conditions. From selected area diffraction, X-ray diffraction, and Raman spectroscopy, we previously concluded that the NF's structure was anatase-based. Herein, using high-resolution scanning transmission electron microscopy, Raman spectroscopy, obtained using low laser power, and density functional theory modeling, we conclude that the actual structure is 1D titania lepidocrocite-based structure with minimal cross sections of z 5 3 5 A2. The NFs grow along [100] with a and c lattice parameters of 3.78 & PLUSMN; 0.01 A and 3.04 & PLUSMN; 0.06 A. They tend to self-assemble/stack in two directions, viz. along the b and c axes. And while in-plane and out-of-plane interfilamentous distances are functions of the nature of the cations surrounding the NFs, the band gap, at z 4 eV, is not.

Journal Article Ti3C2TX MXene Hole Transport Layer for Polymer Non-Fullerene Solar Cells Get access Sheenamelia Jones, Sheenamelia Jones Department of Chemistry, Physics and Materials Science, Fayetteville State University, Fayetteville, North Carolina, United States Search for other works by this author on: Oxford Academic Google Scholar Alisha Ware, Alisha Ware Department of Chemistry, Physics and Materials Science, Fayetteville State University, Fayetteville, North Carolina, United States Search for other works by this author on: Oxford Academic Google Scholar Tia Wright, Tia Wright Department of Chemistry, Physics and Materials Science, Fayetteville State University, Fayetteville, North Carolina, United States Search for other works by this author on: Oxford Academic Google Scholar Danielle Keith, Danielle Keith Department of Chemistry, Physics and Materials Science, Fayetteville State University, Fayetteville, North Carolina, United States Search for other works by this author on: Oxford Academic Google Scholar Shubo Han, Shubo Han Department of Chemistry, Physics and Materials Science, Fayetteville State University, Fayetteville, North Carolina, United States Search for other works by this author on: Oxford Academic Google Scholar Daniel Autrey, Daniel Autrey Department of Chemistry, Physics and Materials Science, Fayetteville State University, Fayetteville, North Carolina, United States Search for other works by this author on: Oxford Academic Google Scholar Bhoj Gautam Bhoj Gautam Department of Chemistry, Physics and Materials Science, Fayetteville State University, Fayetteville, North Carolina, United States Corresponding Author: *bgautam@uncfsu.edu Search for other works by this author on: Oxford Academic Google Scholar Microscopy and Microanalysis, Volume 28, Issue S1, 1 August 2022, Pages 926–927, https://doi.org/10.1017/S1431927622004068 Published: 01 August 2022

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Optimization of charge generation and charge transport is crucial for the fabrication of highly efficient polymer solar cells. In the present work, using ultrafast pump-probe spectroscopy and atomic force microscopy, we showed the efficient charge generation and transport at polymer blend MXene interface compared to PEDOT:PSS interface. We observed long charge carrier lifetime, strong photoluminescence of donors and acceptors and higher current on PBDB:ITIC thin film prepared on ITO substrate with MXene. Our study provides the guidelines for the fabrication of inexpensive, flexible, and highly flexible polymer solar cells by interface tuning.

Two-dimensional materials based on transition metal carbides have been intensively studied due to their unique properties including metallic conductivity, hydrophilicity and structural diversity and have shown a great potential in several applications, for example, energy storage, sensing and optoelectronics. While MXenes based on magnetic transition elements show interesting magnetic properties, not much is known about the magnetic properties of titanium-based MXenes. Here, we measured the magnetic properties of Ti3C2Tx MXenes synthesized by different chemical etching conditions such as etching temperature and time. Our magnetic measurements were performed in a superconducting quantum interference device (SQUID) vibrating sample. These data suggest that there is a paramagnetic-antiferromagnetic (PM-AFM) phase transition and the transition temperature depends on the synthesis procedure of MXenes. Our observation indicates that the magnetic properties of these MXenes can be tuned by the extent of chemical etching, which can be beneficial for the design of MXenes-based spintronic devices.

Nanoscale one-dimensional (1D) oxides have exhibited enhanced physical and chemical properties for a wide range of applications, such as lithium-ion-battery electrodes, chemical gas sensors, filters, surface coatings, and biomedical applications.The compound Nd2O3 has been used to improve electrical properties of materials and for photocatalytic applications.In order to study the Nd2O3 properties at the nanoscale, Nd2O3 nanoparticles have been synthesized by a number of different routes [1].Recently, nanorods have been synthesized by a hydrothermal method [2].In this work, we report long Nd2O3 nanofibers by an electrospinning method, and conduct chemical analysis using an electron probe microanalyzer (EPMA).Polymer solutions were prepared by dissolving 6.0 g polyvinylpyrrolidone (PVP) (molecular weight ~40,000 g/mol) in a mixture of N,N-dimethylformamide (DMF) with ethanol.Neodymium (III) nitrate hexahydrate, cerium (III) nitrate hexahydrate and zinc acetate dihydrate were added to the polymer solution.The electrospinning was conducted at room temperature with applied voltage of 18 kV.The prepared nanofibers were subsequently calcined at 700 C in air for 5 h to obtain oxide nanofibers.Samples were coated with carbon and analyzed in a JEOL field-emission JXA-8530F EPMA, which was equipped with a SDD X-ray energy-dispersive spectrometer (EDS) and five wavelength-dispersive spectrometers (WDSs), worked at 10 kV.

Author Institution: Department of Chemistry, Texas A\M Department of Natural Sciences, Fayetteville State University, Fayetteville, NC 28301; School of Biological Sciences, University of Missouri-Kansas City, Kansas City, MO, 64110-2499

The results of ab initio calculations have been utilized to produce plausible two-dimensional energy surfaces of the form V = a(x(1)(4) + x(2)(4)) + b(x(1)(2) + x(2)(2)) + cx(1)(2)x(2)(2) + dx(1)x(2) for the ring-puckering vibrations of bicyclo[3.3.0]oct-1,5-ene, with each coordinate representing the puckering motion of one ring. Polynomial expressions for the kinetic energy (reciprocal reduced mass) associated with the puckering motions of the rings were developed and utilized. These expressions were used together with the potential energy surfaces to calculate the quantum states and spectroscopic transitions for the puckering motions. The effect of varying the potential energy parameters c (ring-to-ring interaction) and d (cis-trans energy difference) on the energy levels and transitions was examined. The expected spectra are very rich and complex.

The S1(n,π*) ← S0 cavity ringdown spectrum of 2-cyclohexen-1-one vapor has been recorded in the vicinity of the 000 band, which is at 26 089.1 cm–1. Observation of hot bands in the spectrum has permitted the determination of several low-frequency fundamentals and overtones in the ground electronic state. The lowest two excited quantum states for the inversion vibration (v39) were found to be at 99.0 and 197.0 cm–1. Together with previously published far-IR spectra and vapor-phase Raman spectra, the fundamental frequencies for v39, v38, and v37 have been determined. From observed v39 levels, the barrier to inversion has been determined experimentally to be 1900 ± 300 cm–1, which is very different from values of 935 and 3379 cm–1 previously reported from Raman and far-IR data, respectively. Density functional calculations carried out in this paper give a barrier value of 2090 cm-1 when the B3LYP/6-311+G(d,p) basis set is used.Key words: cavity ringdown spectra, 2-cyclohexen-1-one, Raman spectra, potential energy function, inversion barrier.