The catalytic system formed by tungstic acid and its complexes with H2O2 and phenylphosphonic acid has been analyzed from the experimental and theoretical points of view. Previous structural studies by XRD proved the validity of the DFT proposed models and methodology. Hydrogen peroxide reacts with tungstic acid to form a peroxo complex. Vibrational and electronic spectra showed significant changes upon interaction with H2O2. The DFT and TD-DFT for IR and UV-vis calculations not only are in agreement with experimental data but also allow for a deeper characterization of the species formed in in situ conditions. A SCRF/PCM methodology was chosen to account for the solvent effect. The solvent effect of water was considered for geometry re-optimization of the structure and for the TD-DFT calculations.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jp066901x | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Multielement-Doped Tungstic Acids via Submerged Photosynthesis for Enhanced All-Solar Photoelectrochemical Responses.
ACS Appl Mater Interfaces
January 2025
Center for Advanced Research of Energy and Materials, Faculty of Engineering, Hokkaido University, Kita 13 Nishi 8, Kita-ku, Sapporo 060-8628, Japan.
Bifunctional electrode materials that can convert solar energy into electricity and store chemical energy are a functional strategy for resolving the instability of solar energy. However, most commonly used transition metal oxide semiconductor materials lack broadband wavelength absorption responses, resulting in incomplete solar energy utilization. Herein, multielement-doped MoWO·0.
View Article and Find Full Text PDFOne-Pot Fabrication of Copper-Doped WO·HO Opto-Functional Layered Device using Submerged Photosynthesis of Crystallites.
ACS Omega
November 2024
Faculty of Engineering, Hokkaido University, Kita 13 Nishi 8, Kita-ku, Sapporo 060-8628, Japan.
This study introduces a one-pot, submerged photosynthesis of crystallites (SPsC) method for fabricating monohydrate tungstic acid (WO·HO) nanoplates directly integrated onto a stainless steel mesh, offering a simplified production and enhanced device stability for optical functional applications. The fabricated devices demonstrate exceptional broadband light absorption across the ultraviolet (UV), visible (Vis), and near-infrared (NIR) ranges. Notably, 1% Cu doping significantly boosts the NIR absorption, yielding a high solar utilization efficiency of 81.
View Article and Find Full Text PDFDeciphering the Refined Musculature of the Brow Area in Asians by Micro-Computed Tomography.
Aesthet Surg J
October 2024
Department of Plastic and Aesthetic Surgery, Peking Union Medical College Hospital, Chinese Academy of Medical Sciences & Peking Union Medical College, Beijing, China.
Background: The brow area is an important aesthetic unit. Accurate anatomical understanding of the brow is important for clinical treatments related to this region. Due to the complexity of the brow area and limitations of methods, there are still some controversies regarding its musculature description.
View Article and Find Full Text PDFCs-Doped WO with Enhanced Conduction Band for Efficient Photocatalytic Oxygen Evolution Reaction Driven by Long-Wavelength Visible Light.
Molecules
June 2024
School of Materials Science & Engineering, North Minzu University, Yinchuan 750021, China.
Cesium doped WO (Cs-WO) photocatalyst with high and stable oxidation activity was successfully synthesized by a one-step hydrothermal method using CsCO as the doped metal ion source and tungstic acid (HWO) as the tungsten source. A series of analytical characterization tools and oxygen precipitation activity tests were used to compare the effects of different additions of CsCO on the crystal structure and microscopic morphologies. The UV-visible diffuse reflectance spectra (DRS) of Cs-doped material exhibited a significant red shift in the absorption edge with new shoulders appearing at 440-520 nm.
View Article and Find Full Text PDFNanomaterials functionalized acidic ionic organosilica as highly active catalyst in the selective synthesis of benzimidazole via dehydrogenative coupling of diamines and alcohols.
Sci Rep
May 2024
R&D Center, Rahkaran Shimi Mandegar Research and Scientific Company, Karaj, Iran.
An acidic tungstate-based zwitterionic organosilica drived simple self-condensation of tungstic acid and zwitterionic organosilane (PMO-IL-WO), was remarkably demonstrated to be highly efficient and environmentally friendly catalyst for directly selective synthesis of benzimidazoles from benzyl alcohols under atmpshpheric air pressure and without any additional oxidant. The one-pot synthesis of benzimidazoles from benzyl alcohols and 1,2-phenylenediamine was efficiently achieved via direct dehydrogenative reaction using a low amount of recoverable PMO-IL-WO nanocatalyst in water under ambient conditions with a conversion efficiency of more than 90%. Enhancements in yield and selectivity of benzimidazole formation were observed when water was utilized as the solvent.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!