Crystal structures of hydrothermally synthesized BiEuWO and BiTbWO nanomaterials are deduced for the first time by combined Rietveld refinement of neutron and synchrotron data using the ordered and disordered models available in literature. The ordered model is validated for the average structure of these nanomaterials, and it is further supported by the local structure analysis using neutron pair distribution function. Nanomaterials are characterized by field-emission scanning electron microscopy, transmission electron microscopy, Brunauer-Emmett-Teller surface area, diffused reflectance spectroscopy, and Raman Spectroscopy. Rare-earth-substituted nanomaterials are found to be efficient photocatalysts over the parent BiWO under visible light irradiation for Congo-red dye degradation. Particularly, BiTbWO shows an enhanced photocatalytic (PC) activity compared to BiEuWO, as evidenced from the photoelectrochemical and time-resolved fluorescence studies. The difference in the observed PC activity of these nanomaterials is also explored through a detailed comparison of crystal structure and electronic structure calculated through the density functional theory method.
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http://dx.doi.org/10.1021/acsami.8b08452 | DOI Listing |
J Chem Inf Model
January 2025
Key Laboratory for Photonic and Electronic Bandgap Materials, Ministry of Education, College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin 150025, China.
Tryptophan participates in important life activities and is involved in various metabolic processes. The indole and aromatic binuclear ring structure in tryptophan can engage in diverse interactions, including π-π, π-alkyl, hydrogen bonding, cation-π, and CH-π interactions with other side chains and protein targets. These interactions offer extensive opportunities for drug development.
View Article and Find Full Text PDFChemistry
January 2025
University of Hyderabad School of Chemistry, School of Chemistry, School of Chemistry, University of Hyderabad, 500046, Hyderabad, INDIA.
The amorphous/crystalline (A/C) assembly in molecular solids has a direct bearing on their attributes and applications, including mechanical, pharmaceutical, electronic and photophysical. A systematic analysis of the molecular features and interactions that determine the predilection towards the A, C or bi-stable A-C states is critical. This fundamental problem is addressed through an exhaustive investigation of a large family of alkoxyalkyl diaminodicyanoquinodimethanes (ROR'-DADQs); enhancement of their fluorescence from the solution, to the A, to the C state serves as an excellent signature of the phase preference and temporal stability.
View Article and Find Full Text PDFNano Lett
January 2025
Institute of Future Technology, Southwest Jiaotong University, Chengdu 610031, China.
Building insights into the structure-performance relationship of catalysts has been emphasized recently. However, it remains a challenge due to catalysts' various and complex structures, especially the easily overlooked influence of the support material. Here, we reveal the crucial influences of boron introduction on synthesizing 3D carbon nanotube monoliths with embedded multistate Co metals, i.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry, Rice University, Houston, Texas 77005-1892, United States.
Generalized Hartree-Fock (GHF) is a long-established electronic structure method that can lower the energy (compared to spin-restricted variants) by breaking physical wave function symmetries, namely and . After an exposition of GHF theory, we assess the use of GHF trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC-G) calculations of strongly correlated molecular systems including symmetrically stretched hydrogen rings, carbon dioxide, and dioxygen. Imaginary time propagation is able to restore symmetry and yields energies of comparable or better accuracy than CCSD(T) with unrestricted HF and GHF references, and consistently smooth dissociation curves─a remarkable result given the relative scalability of ph-AFQMC-G to larger system sizes.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
Institute of Soft-matter and Advanced Functional Materials, Gansu Province Carbon New Material Industry Technology Center, School of Materials and Energy, Lanzhou University, Lanzhou 730000, China.
Hexagonal boron nitride (h-BN), with excellent thermal conductivity and insulation capability, has garnered significant attention in the field of electronic thermal management. However, the thermal conductivity of the h-BN-enhanced polymer composite material is far from that expected because of the insurmountable interfacial thermal resistance. In order to realize the high thermal conductivity of polymer composite thermal interface materials, herein, an in situ exfoliation method has been employed to prepare a boron nitride nanosheet-graphene (BNNS-Gr) hybrid filler.
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