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    Predicting Dinitrogen Activation and Coupling with Carbon Dioxide and Other Small Molecules by Methyleneborane: A Combined DFT and Machine Learning Study by Feiying You (22119041)

    Published 2025
    “…The capture of carbon dioxide is extremely important due to the increasingly severe greenhouse effect, and the conversion of dinitrogen into high-value N–C compounds is of great significance. Here, we predict through density functional theory calculations that the coupling of dinitrogen with carbon dioxide by methyleneborane becomes favorable both thermodynamically and kinetically. …”