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Updated: Jul 13, 2026

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机器学习加速了合金催化材料的性能预测

Lei Geng1, Yue Feng2, Yaxi Niu3

  • 1Tianjin Key Laboratory of Optoelectronic Detection Technology and System, School of Life Sciences, Tiangong University, Tianjin 300387, China.

Journal of chemical information and modeling
|December 19, 2024
PubMed
概括

本研究介绍了一种掩盖图形变压器 (MGT),用于预测进化反应中的催化剂吸附能量. 新的深度学习模型专注于活跃的网站,提高材料发现的准确性.

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Turnover Number and Catalytic Efficiency

The turnover number of an enzyme is the maximum number of substrate molecules it can transform per unit time. Turnover numbers for most enzymes range from 1 to 1000 molecules per second. Catalase has the known highest turnover number, capable of converting up to 2.8×106 molecules of hydrogen peroxide into water and oxygen per second. Lysozyme has the lowest known turnover number of half a molecule per second.
Chymotrypsin is a pancreatic enzyme that breaks down proteins during digestion. The...
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Heterogeneous Catalysis

Heterogeneous catalysis involves a catalyst in a different phase from the reactants. It is a process where the catalyst and the reactants are in distinct phases, typically solid and gas or liquid.Most heterogeneous catalysts are metals, metal oxides, or acids. The list includes transition metals like iron (Fe), cobalt (Co), nickel (Ni), palladium (Pd), platinum (Pt), chromium (Cr), manganese (Mn), tungsten (W), silver (Ag), and copper (Cu). These metals possess partially vacant d orbitals that...