The electrochemical CO 2 reduction reaction is crucial for reducing atmospheric CO 2 and achieving carbon neutrality. Recent researches have predominantly focused on the development of high-performance catalysts, eval...
详细信息
The electrochemical CO 2 reduction reaction is crucial for reducing atmospheric CO 2 and achieving carbon neutrality. Recent researches have predominantly focused on the development of high-performance catalysts, evaluating their performance remains time-consuming. Concurrently, in situ spectroscopic techniques have been instrumental in elucidating catalytic mechanisms and fundamental reaction pathways. In this study, we employ constant potential ab initio molecular dynamics simulations to precisely model the adsorption behavior of CO 2 molecules on Cu–Ag alloy surfaces, with a particular focus on tracking variations in the bond angles of the adsorbed CO 2 . By generating 2600 unique spectral datasets, we leverage convolutional neural networks to extract key spectral features and train a deep learning model to predict the bond angles of adsorbed CO 2 based on the corresponding spectral information. Given that the bond angle of adsorbed CO 2 serves as a crucial descriptor of a catalyst's ability to activate CO 2 molecules, our approach demonstrates the efficacy of AI in predicting catalytic activity. Furthermore, we extend this model's applicability to Cu–Au and Cu–Zn alloys, establishing the potential for AI-driven preliminary catalyst screening based on spectral data. This methodology has the capacity to significantly accelerate the catalyst development pipeline by reducing the reliance on analyzing conventional experimental results manually.
The effects of proton (E = 100 keV, F = 54×1015 cm–2) exposure on the reflective spectra of Al2O3 hollow particles in wavelength range from 250 to 2500 nm have been investigated. Hollow particles were obtained b...
The effects of proton (E = 100 keV, F = 54×1015 cm–2) exposure on the reflective spectra of Al2O3 hollow particles in wavelength range from 250 to 2500 nm have been investigated. Hollow particles were obtained by deposition nanoparticles on polystyrene balls in chitosan solution with subsequent heat treatment. X-ray photoelectron spectra of the material were analyzed for the O1s peak before and after irradiation. It has been established that radiation stability of the hollow particles is higher than that of Al2O3 microparticles. This effect is caused by the low concentration of color centers in the hollow particle due to lack of material in the bulk of particles.
暂无评论