Density functional method

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Summary of Chemical PhD Thesis: Research the hydrogenation of CO by bimetallic catalyst Ni-Cu, Co-Cu dispersed on carriers of activated carbon, MgO, Al2O3 according to density functional theory method

Research purpose: Using computational chemistry methods to study the mechanism of hydrogenation CO on the transition metal catalyst systems of Ni, Cu, Co, bimetallic catalysts NiCu, CoCu and catalytic systems bearing cluster on oxide carriers: MgO, Al2O3 and activated carbon (AC); compare and clarify the role of catalyst centers in single or bimetallic catalyst systems; clarifies the role of carriers (MgO, Al2O3 and AC) in the hydrogenation of CO.

27p thebadguys 08-06-2021 27 4 Download

Summary of Chemical PhD Thesis: Theoretical study of CO2 hydrogenation over Ni5, Ni5/MgO, Ni5/AC catalysts using density functional theory

Purpose: Using the density functional method (DFT) to find out the mechanism of CO2 hydrogenation reaction, the main product, by-products, the optimal reaction path, compare and evaluate the catalytic ability of the Ni5 cluster, Ni5/MgO, and Ni5/AC.

25p thebadguys 08-06-2021 13 3 Download