The stability of nanosized materials differs significantly from the stability of bulk materials. In this study a thermodynamic analysis on the simultaneous oxidation and re-reduction of small metallic cobalt crystallites in the presence of water and hydrogen as a function of the crystallite diameter was performed as a model for catalyst deactivation in the Fischer-Tropsch synthesis. It is shown that spherical cobalt crystallites with a diameter less than 4.4 nm are likely to be oxidized under realistic Fischer-Tropsch synthesis conditions (p(H)(2)(O)/p(H)(2) < 1.5, T = 493 K).
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http://dx.doi.org/10.1021/jp045136o | DOI Listing |
Chemistry
January 2025
National Tsing Hua University, Department of Chemical Engineering, 101, Sec 2, Kuang-Fu Rd., 300, Hsinchu, TAIWAN.
This study focuses on enhancing the water oxidation reaction (WOR) efficacy of dinuclear cobalt complex catalysts from both kinetic (turnover frequency, TOF) and thermodynamic (overpotential, η) perspectives. For this purpose, we synthesized six dinuclear cobalt complexes 1-6 comprising non-innocent ligands with different electronically active substituents (-OMe (1), -Me (2), -H (3), -F (4), -Cl (5), and -CN (6)). The electronic effects on the electrochemical WOR under neutral, acidic, and alkaline conditions were investigated experimentally and computationally.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Department of Chemistry, University of Rome, Sapienza, P.le A. Moro 5, 00185 Rome, Italy.
The oxidation of Met residues in proteins is a complex process, where protein-specific structural and dynamical features play a relevant role in determining the reaction kinetics. Aiming to a full-side perspective, we report here a comprehensive characterization of Met oxidation kinetics by hydrogen peroxide in a leptin protein case study. To do that, we estimated the reaction-free energy profile of the Met oxidation via a QM/MM approach, while the kinetics of the formation of the reactive species were calculated using classical molecular dynamics (MD) simulations.
View Article and Find Full Text PDFCurr Microbiol
January 2025
Brewing Technology Industrial College, Hubei University of Arts and Sciences, Xiangyang, Hubei, China.
To investigate the bacterial community structure and physicochemical characteristics of different types of Daqu in the Binzhou region, this study employed traditional pure culture methods, high-throughput sequencing technology, and conventional physicochemical assays for analysis. The research results indicate that Enterococcus faecium and Bacillus licheniformis emerged as the main LAB and Bacillus species in Daqu from Binzhou region, respectively. In addition, high-throughput sequencing revealed significant differences in bacterial community structure between the two types of Daqu (P < 0.
View Article and Find Full Text PDFSci Rep
January 2025
Scientific Affairs Department, Al-Mustaqbal University, Babylon, 51001, Iraq.
This study investigates the application of various neural network-based models for predicting temperature distribution in freeze drying process of biopharmaceuticals. For heat-sensitive biopharmaceutical products, freeze drying is preferred to prevent degradation of pharmaceutical compounds. The modeling framework is based on CFD (Computational Fluid Dynamics) and machine learning (ML).
View Article and Find Full Text PDFSci Rep
January 2025
Feed the Future Innovation Lab for Collaborative Research on Sustainable Intensification, Kansas State University, Manhattan, KS, 66506, USA.
The increasing frequency of heat stress events due to climate change disrupts all stages of plant growth, significantly reducing yields, especially in crops like mung bean (Vigna radiata (L.) R. Wilczek).
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