Modifications of local structure at atomic level could precisely and effectively tune the capacity of materials, enabling enhancement in the catalytic activity. Here we modulate the local atomic structure of a classical but inert transition metal oxide, tungsten trioxide, to be an efficient electrocatalyst for hydrogen evolution in acidic water, which has shown promise as an alternative to platinum. Structural analyses and theoretical calculations together indicate that the origin of the enhanced activity could be attributed to the tailored electronic structure by means of the local atomic structure modulations. We anticipate that suitable structure modulations might be applied on other transition metal oxides to meet the optimal thermodynamic and kinetic requirements, which may pave the way to unlock the potential of other promising candidates as cost-effective electrocatalysts for hydrogen evolution in industry.
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http://dx.doi.org/10.1038/ncomms9064 | DOI Listing |
J Chem Inf Model
January 2025
Department of Chemical and Physical Biology, Vanderbilt University, Nashville, Tennessee 37232, United States.
Machine learning (ML) models now play a crucial role in predicting properties essential to drug development, such as a drug's logscale acid-dissociation constant (p). Despite recent architectural advances, these models often generalize poorly to novel compounds due to a scarcity of ground-truth data. Further, these models lack interpretability.
View Article and Find Full Text PDFAdv Healthc Mater
January 2025
Key Laboratory of Biorheological Science and Technology (Chongqing University), Ministry of Education, State and Local Joint Engineering Laboratory for Vascular Implants, College of Bioengineering, Chongqing, 400044, P. R. China.
Decellularized artificial blood vessels prepared using physical and chemical methods often exhibit limitations, including poor mechanical performance, susceptibility to inflammation and calcification, and reduced patency. Cross-linking techniques can enhance the stiffness, as well as anti-inflammatory and anti-calcification properties of decellularized vessels. However, conventional cross-linking methods fail to effectively alleviate residual stress post-decellularization, which significantly impacts the patency and vascular remodeling following the implantation of artificial vessels.
View Article and Find Full Text PDFEcotoxicol Environ Saf
January 2025
School of Eco-Environment, Hebei Key Laboratory of Close-to-Nature Restoration Technology of Wetlands, Hebei University, Baoding 071002, China. Electronic address:
Imidacloprid (IMI), as an emerging pollutant, is frequently detected in pesticide wastewater. Cobalt-based single-atom catalysts (Co-SACs) doped with sulfur atoms can serve as an efficient strategy to activate peroxymonosulfate (PMS) and degrade organic pollutants. The paper employed density functional theory and computational toxicology to deeply explore the mechanism and ecotoxicity of IMI when S atoms were introduced into Co-SACs for PMS activation.
View Article and Find Full Text PDFBMC Oral Health
January 2025
Associate Professor of Operative Dentistry, Conservative Dentistry Department, Faculty of Oral and Dental Medicine Badr University in Cairo, Cairo, Egypt.
Background: Endodontic treatment aims in the preservation of extremely carious primary teeth. For root canal therapy to be successful, root canals must be properly prepared and effectively irrigated .Therefore, it is necessary to select the proper root canal disinfection method to preserve the primary tooth.
View Article and Find Full Text PDFSci Rep
January 2025
Saint Petersburg State University, St. Petersburg, 198504, Russia.
Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), an experimental and theoretical study of changes in the electronic structure (dispersion dependencies) and corresponding modification of the energy band gap at the Dirac point (DP) for topological insulator (TI) [Formula: see text] have been carried out with gradual replacement of magnetic Mn atoms by non-magnetic Ge atoms when concentration of the latter was varied from 10% to 75%. It was shown that when Ge concentration increases, the bulk band gap decreases and reaches zero plateau in the concentration range of 45-60% while trivial surface states (TrSS) are present and exhibit an energy splitting of 100 and 70 meV in different types of measurements. It was also shown that TSS disappear from the measured band dispersions at a Ge concentration of about 40%.
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