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  • Theoretical Study of Solvent Effects in Heterogeneous Catalysis using Density Functional Theory

    Creator:
    Chukwu, Kingsley C.
    Abstract:
    Heterogeneous catalytic reactions in solvents are important for chemical processes like direct methanol fuels, biomass conversion to biofuels and electrochemical reduction of CO2 to fuels. Numerous experimental studies have shown that co-adsorbates and solvents affect the rate and selectivity of heterogeneous catalytic reaction, therefore fundamental understanding of how co-adsorbates and...
    Resource Type:
    Dissertation
    Full Text:
    (TS, TS_W) and final (FS, FS_W) state configuration for OC-O bond cleavage of CH2COO in the absence