CORDIS Project
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This project investigates how surface defects in nanomaterials affect the activation of small molecules during photocatalytic processes. By combining advanced theoretical methods and experimental validation, it aims to understand the dynamic interactions between defects and adsorbed molecules under light exposure, enha…
For the photocatalytic reduction of inert small molecules using nanomaterials, surface point defects (such as vacancies and heteroatoms) play an important regulatory role.
In particular, promoting the activation of adsorbed molecules is directly related to the subsequent multi-step reaction.
Traditional simulations mainly focus on the relationship between the ground state fixation model and activation, while ignoring the exploration of the influence of dynamic evolution of defects and molecules…
TECHNISCHE UNIVERSITAET DRESDEN
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