Publications

A new type of nickel doped titanium oxide (Ni-TiO2) coated natural cotton fibers (CF) and Ni-TiO2 wrapped sodium alginate (Alg) hydrogel was developed for the efficient reduction of different contaminants. Ni-TiO2 was prepared by low-temperature method and coated on CF using Alg as a binder and entrapped inside Alg hydrogel. Ni-TiO2 coated CF (Ni-TiO2/CF) and Ni-TiO2 wrapped Alg (Ni-TiO2/Alg) were utilized for catalytic elimination of wastewater pollutants. Ni-TiO2/CF and Ni-TiO2/Alg were initially tested as nanocatalysts for reduction of potassium ferricyanide, 4-nitrophenol, congo red, and methylene blue (MB), and exhibited superior catalytic performance toward MB reduction. Different parameters such as catalyst amount, MB concentration, reducing agent amount, and recyclability were optimized. Comparatively, Ni-TiO2/CF revealed the best catalytic performance for MB reduction having the highest reaction rate constant (2.1564 min−1). Ultimately, the catalyst preserved superior activity in recyclability evaluation, confirming that Ni-TiO2/CF is a good catalyst for the efficient removal of MB up to four cycles. Ni-TiO2/CF can more easily be recovered compared to Ni-TiO2/Alg by easily pulling out the fibers from reaction medium, which is the main advantage of Ni-TiO2/CF. Moreover, Ni-TiO2/CF and Ni-TiO2/Alg were examined in real samples, providing the effective reduction of MB. The developed nanocatalyst offers a cost- and time-effective material for environmental safety purpose.

The electrochemical oxidation of 4-AP based on Ag₂O₃·SnO₂·Cr₂O₃ NPs/binder/GCE sensor.

Many researchers are engaged nowadays in developing efficient photovoltaic materials to accomplish the demand of modern technology. Nonfullerene small molecular acceptors (NF-SMAs) show potential photovoltaic performance, accelerating the development of organic solar cells (OSCs). Herein, the first theoretical designing of a series of indacenodithiophene-based (<b>IDIC1</b>-<b>IDIC6</b>) acceptor chromophores was done by structural tailoring with various well-known acceptors from the recently synthesized <b>IDICR</b> molecule. For the selection of the best level of density functional theory (DFT), various functionals such as B3LYP, M06-2X, CAM-B3LYP, and ωB97XD with the 6-311G(d,p) basis set were used for the UV-visible analysis of <b>IDICR</b>. Consequently, UV-visible results revealed that an interesting agreement was found between experimental and DFT-based values at the B3LYP level. Therefore, quantum chemical investigations were executed at the B3LYP/6-311G(d,p) level to evaluate the photovoltaic and optoelectronic properties. Structural tailoring with various acceptors resulted in a narrowing of the energy gap (2.245-2.070 eV) with broader absorption spectra (750.919-660.544 nm). An effective transfer of charge toward lowest unoccupied molecular orbitals (LUMOs) from highest occupied molecular orbitals (HOMOs) was studied, which played a crucial role in conducting materials. Further, open circuit voltage (<i>V</i> _oc) analysis was performed with respect to HOMO _{<b>PBDB-T</b>} -LUMO_ACCEPTOR, and all of the derivatives exhibited a comparable value of voltage with that of the parent chromophore. Lower reorganization energies in titled chromophores for holes and electrons were examined, which indicated the higher rate of mobility of charges. Interestingly, all of the designed chromophores exhibited a preferable optoelectronic response compared to the reference molecule. Therefore, this computed framework demonstrates that conceptualized chromophores are preferable and might be used to build high-performance organic solar cells in the future.

Abstract Review: 124 refs.

Currently, industrial-scale NH3 production almost relies on energy-intensive Haber-Bosch process from atmospheric N2 with large amount of CO2 emission, while low-cost and high-efficient catalysts are demanded for the N2 reduction reaction (NRR). In this study, Mn3O4 nanoparticles@reduced graphene oxide (Mn3O4@rGO) composite is reported as an efficient NRR electrocatalyst with excellent selectivity for NH3 formation. In 0.1 M Na2SO4 solution, such catalyst obtains a NH3 yield of 17.4 μg·h−1·mg−1cat. and a Faradaic efficiency of 3.52% at −0.85 V vs. reversible hydrogen electrode. Notably, it also shows high electrochemical stability during electrolysis process. Density functional theory (DFT) calculations also demonstrate that the (112) planes of Mn3O4 possess superior NRR activity.

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

The present study was dedicated to the classical piezoelectric, lead-zirconate-titanate ceramic with composition Pb(Zr0.54Ti0.46)O3 at the Zr-rich side of the morphotropic phase boundary at which two phases co-exists. The pressure-induced changes in the phase fractions were studied by high-pressure neutron powder diffraction technique up to 3 GPa and 773 K. The two co-existing phases were rhombohedral R3c and monoclinic Cm at room temperature and R3c and P4mm above 1 GPa and 400 K. The experiments show that pressure favors the R3c phase over the Cm and P4mm phases, whereas at elevated temperatures entropy favours the P4mm phase. At 1 GPa pressure, the transition to the cubic Pm3¯m phase occurred at around 600 K. Pressure lowers the Cm→P4mm transition temperature. The Cm phase was found to continuously transform to the P4mm phase with increasing pressure, which is inline with the usual notion that the hydrostatic pressure favours higher symmetry structures. At the same time, the phase fraction of the R3c phase was increasing, implying discontinuous Cm→R3c phase transition. This is in clear contrast to the polarization rotation model according to which the Cm would link the tetragonal and rhombohedral phases by being a phase in which the polarization would, more or less continuously, rotate from the tetragonal polarization direction to the rhombohedral direction. Pressure induces large changes in phase fractions contributing to the extrinsic piezoelectricity. The changes are not entirely reversible, as was revealed by noting that after high-pressure experiments the amount of rhombohedral phase was larger than initially, suggesting that on the Zr-rich side of the phase boundary the monoclinic phase is metastable. An important contribution to the intrinsic piezoelectricity was revealed: a large displacement of the B cations (Zr and Ti) with respect to the oxygen anions is induced by pressure.