Reaction Mechanisms and Kinetics of Nanozymes: Insights from Theory and Computation

"Nanozymes" usually refers to inorganic nanomaterials with enzyme-like catalytic activities. The research into nanozymes is one of the hot topics on the horizon of interdisciplinary science involving materials, chemistry, and biology. Although great progress has been made in the design, synthesis, characterization, and application of nanozymes, the study of the underlying microscopic mechanisms and kinetics is still not straightforward. Density functional theory (DFT) calculations compute the potential energy surfaces along the reaction coordinates for chemical reactions, which can give atomistic-level insights into the micro-mechanisms and kinetics for nanozymes. Therefore, DFT calculations have been playing…

• NN
  National Natural Science Foundation of China

  Award: 22007041
• NS
  Natural Science Foundation of Jiangxi Province

  Award: 20211BAB213019