For mixed MoW carbide catalysts, the relationship between synthesis conditions, evolution of (mixed) phases, extent of mixing, and catalytic performance of supported Mo/W carbides remains unclear. In this study, we prepared a series of carbon nanofiber-supported mixed Mo/W-carbide catalysts with varying Mo and W compositions using either temperature-programmed reduction (TPR) or carbothermal reduction (CR). Regardless of the synthesis method, all bimetallic catalysts (Mo:W bulk ratios of 1:3, 1:1, and 3:1) were mixed at the nanoscale, although the Mo/W ratio in individual nanoparticles varied from the expected bulk values. Moreover, the crystal structures of the produced phases and nanoparticle sizes differed depending on the synthesis method. When using the TPR method, a cubic carbide (MeC ) phase with 3-4 nm nanoparticles was obtained, while a hexagonal phase (MeC) with 4-5 nm nanoparticles was found when using the CR method. The TPR-synthesized carbides exhibited higher activity for the hydrodeoxygenation of fatty acids, tentatively attributed to a combination of crystal structure and particle size.
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http://dx.doi.org/10.1021/acs.jpcc.2c08352 | DOI Listing |
Chem Sci
September 2024
Institute of Chemical Research of Catalonia (ICIQ), Barcelona Institute of Science & Technology (BIST) Av. Països Catalans 16 43007 Tarragona Spain.
Chaotropic polyoxometalates (POMs) form robust host-guest complexes with γ-cyclodextrin (γ-CD), offering promising applications in catalysis, electrochemical energy storage, and nanotechnology. In this article, we provide the first computational insights on the supramolecular binding mechanisms using density-functional theory and classical molecular dynamics simulations. Focusing on the encapsulation of archetypal Keggin-type POMs (PWO , SiWO and BWO ), our findings reveal that the lowest-charged POM, namely PWO spontaneously confines within the wider rim of γ-CD, but BWO does not exhibit this behaviour.
View Article and Find Full Text PDFJ Phys Chem A
June 2024
Department of Chemistry and Biochemistry, Brigham Young University, Provo, Utah 84604, United States.
Calculated potential energy structures and landscapes are very often used to define the sequence of reaction steps in an organometallic reaction mechanism and interpret kinetic isotope effect (KIE) measurements. Underlying most of this structure-to-mechanism translation is the use of statistical rate theories without consideration of atomic/molecular motion. Here we report direct dynamics simulations for an organometallic benzene reductive elimination reaction, where nonstatistical intermediates and dynamic-controlled pathways were identified.
View Article and Find Full Text PDFPolymers (Basel)
May 2024
Guangxi Key Laboratory of Clean Pulp & Papermaking and Pollution Control, School of Light Industry and Food Engineering, Guangxi University, Nanning 530004, China.
Self-powered electronic equipment has rapidly developed in the fields of sensing, motion monitoring, and energy collection, posing a greater challenge to triboelectric materials. Triboelectric materials need to enhance their electrical conductivity and mechanical strength to address the increasing demand for stability and to mitigate unpredictable physical damage. In this study, polyaniline-modified cellulose was prepared by means of in situ polymerization and compounded with polydimethylsiloxane, resulting in a triboelectric material with enhanced strength and conductivity.
View Article and Find Full Text PDFChemSusChem
October 2024
Department of Chemical Engineering, Laval University, Québec, Québec, G1V 0A6, Canada.
The modification of molybdenum carbide catalysts by another transition metal has raised an increasing research interest due to the significant improvement of catalyst activity in hydrodeoxygenation of lignin derivatives. At par with the commonly used Co and Ni that add a strong hydrogenation functionality, it was found that the addition of the more oxophilic W restricts ring hydrogenation while allowing the deoxygenation of oxygenated compounds and thus yielding higher selectivity toward the formation of non-oxygenated aromatic compounds. The coexistence of MoC with WC along with metallic W altered the electronic properties of MoC which resulted in an increase of catalyst active site density and facilitated further total eugenol deoxygenation.
View Article and Find Full Text PDFThe development of nutrient-use efficient rice lines is a priority amidst the changing climate and depleting resources viz., water, land, and labor for achieving sustainability in rice cultivation. Along with the traditional transplanted irrigated system of cultivation, the dry direct-seeded aerobic system is gaining ground nationwide.
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