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Surface immobilization of single atoms on heteroatom-doped carbon nanospheres through phenolic-mediated interfacial anchoring for highly efficient biocatalysis.
Chem Sci
January 2025
BMI Center for Biomass Materials and Nanointerfaces, National Engineering Laboratory for Clean Technology of Leather Manufacture, Ministry of Education Key Laboratory of Leather Chemistry and Engineering, College of Biomass Science and Engineering, Sichuan University Chengdu Sichuan 610065 China
Single-atom catalysts (SACs) dispersed on support materials exhibit exceptional catalytic properties that can be fine-tuned through interactions between the single atoms and the support. However, selectively controlling the spatial location of single metal atoms while simultaneously harmonizing their coordination environment remains a significant challenge. Here, we present a phenolic-mediated interfacial anchoring (PIA) strategy to prepare SACs with Fe single atoms anchored on the surface of heteroatom-doped carbon nanospheres.
View Article and Find Full Text PDFUnraveling the Role of Water in Isothermal Methanol Partial Oxidation to Methyl Formate on Gold: A Combined Experimental and Computational Study.
J Phys Chem C Nanomater Interfaces
January 2025
Institut für Chemie und Biochemie, Freie Universität Berlin, Arnimallee 22, 14195 Berlin, Germany.
Since water is both a product and a common reactant impurity in the (partial) methanol oxidation to methyl formate (MeFo) on gold, its effect on the isothermal selectivity to methyl formate was investigated under well-defined single-collision conditions employing pulsed molecular beam experiments and in situ IRAS measurements. Both a flat Au(111) and a stepped Au(332) surface were used as model catalysts to elucidate how water affects the reactivity of low-coordinated step sites as compared to (111) terrace sites employing a range of reaction conditions. The interactions of water with methanol/methoxy as well as with oxygen species are addressed.
View Article and Find Full Text PDFEstimation of Urinary Lead and Urinary δ-Aminolevulinic Acid as an Index of Lead Exposure in Urban and Rural Residents of West Bengal, India.
Indian J Occup Environ Med
December 2024
Department of Environmental Science, University of Calcutta, Kolkata, West Bengal, India.
Background: Chronic exposure to low-level environmental lead (Pb) causes several health effects in humans. Its biomonitoring by non-invasive biomarkers is imperative to identify Pb exposure in the occupationally unexposed general public.
Objective: To quantify urinary lead (U-Pb) and urinary δ-Aminolevulinic acid (ALA) in the general population of West Bengal, India, and identify the impact of routine life activities (smoking habit, traveling, and cooking activities) and sociodemographic factors on U-Pb and U-ALA levels.
Engineering Au single-atom sites embedded in TiO nanostructures for boosting photocatalytic methane oxidation.
Nanoscale Adv
January 2025
Faculty of Chemical and Food Technology, Ho Chi Minh City University of Technology and Education 01 Vo Van Ngan Street, Linh Chieu Ward, Thu Duc City Ho Chi Minh City 700000 Vietnam
Photocatalytic methane oxidation under mild conditions using single-atom catalysts remains an advanced technology. In this work, gold single atoms (Au SAs) were introduced onto TiO nanostructures using a simple method. The resulting performance demonstrated effective conversion of methane into H and C products at room temperature.
View Article and Find Full Text PDFAcceleration of Self-Consistent Field Calculations Using Basis Set Projection and Many-Body Expansion as Initial Guess Methods.
J Chem Theory Comput
January 2025
School of Computing and Information Technology, The University of Melbourne, Melbourne, Victoria 3052, Australia.
In Self-Consistent Field (SCF) calculations, the choice of initial guess plays a key role in determining the time-to-solution by influencing the number of iterations required for convergence. However, focusing solely on reducing iterations may overlook the computational cost associated with improving the accuracy of initial guesses. This study critically evaluates the effectiveness of two initial guess methods─basis set projection (BSP) and many-body expansion (MBE) on Hartree-Fock and hybrid Density Functional Theory (B3LYP and MN15) methods.
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