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Density functional theory study of Chlorine, Fluorine, Nitrogen, and Sulfur doped rutile TiO for photocatalytic application.
Sci Rep
January 2025
Department of Physics, Wolkite University, P. O. Box: 07, Wolkite, Ethiopia.
This study uses the Quantum ESPRESSO code to introduce Hubbard correction (U) to the density functional theory (DFT) in order to examine the effects of non-metals (C, F, N, and S) doping on the structural, electronic, and optical characteristics of rutile TiO. Rutile TiO is a substance that shows promise for use in renewable energy production, including fuels and solar energy, as well as environmental cleanup. Its wide bandgap, however, restricts their uses to areas with UV light.
View Article and Find Full Text PDFSingle-atom lead ion adsorption behavior on TiCO MXene under different electrode potentials.
Phys Chem Chem Phys
January 2025
School of Materials Science and Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, P. R. China.
First-principles calculations, particularly density functional theory (DFT) combined with D3 dispersion correction (DFT+D3), have proven to be valuable tools in simulating the adsorption of lead ions on TiCO surfaces. However, conventional theoretical models assume electrically neutral systems under vacuum conditions, neglecting the solvent environment and electrode potential's crucial effects. This study employed an implicit solvent model, treating the solvent as a continuous and homogeneous medium to capture the influence of different solvents by varying their dielectric constants.
View Article and Find Full Text PDFA Nudge to the Truth: Atom Conservation as a Hard Constraint in Models of Atmospheric Composition Using a Species-Weighted Correction.
ACS EST Air
January 2025
Department of Earth Sciences, University of Southern California, Los Angeles, California 90089, United States.
Computational models of atmospheric composition are not always physically consistent. For example, not all models respect fundamental conservation laws such as conservation of atoms in an interconnected chemical system. In well performing models, these unphysical deviations are often ignored because they are frequently minor, and thus only need a small nudge to perfectly conserve mass.
View Article and Find Full Text PDFEfficacy and durability of cobalt sulfide nanoparticles and axial sulfur-coordinated cobalt single-atom composite sites in hydrogenative nitroaromatics decontamination.
J Colloid Interface Sci
January 2025
Key Laboratory for Water Quality and Conservation of the Pearl River Delta, Ministry of Education, School of Environmental Science and Engineering, Guangzhou University, Guangzhou 510006, China. Electronic address:
Emerging single-atom materials and metal sulfides hold significant promise as alternatives to precious metal catalysts for nitroaromatics conversion; however, their intrinsic activity and durability remain insufficiently understood. Herein, sulfur and nitrogen co-doped carbon matrices incorporating CoS nanoparticles and single-atom Co with Co-N-S coordination were constructed through a facile pyrolysis approach. Advanced characterization techniques, such as X-ray absorption fine structure (XAFS) and aberration-corrected electron microscopy, unveiled unique structural features underpinning exceptional catalytic efficiency and recyclability.
View Article and Find Full Text PDFNuclear accident-derived I in several river water, eastern Fukushima, Japan, 2016-2020.
J Environ Radioact
January 2025
Institute of Nature and Environmental Technology, Kanazawa University, Kakuma, 920-1192, Kanazawa, Ishikawa, Japan.
Radionuclides, including I, were released into the atmosphere by the Fukushima nuclear power plant accident. We measured the dissolved I concentration in 11 rivers in eastern Fukushima from 2016 to 2020 to clarify the I concentration level in river water under base-flow conditions. During the study period, the maximum I concentration in the river water was 1.
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