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Analysis of reaction pathways on the catalytic conversion of CO2 using quantum mechanical calculations
The greenhouse gas CO2 is an inexpensive and abundant feedstock that may be used to produce valuable organic compounds. The main goal of this work was to unravel reaction pathways for CO2 conversion through hydrogenation ...
Computational study of the physical adsorption of CO₂ on novel sorbents based on porous coordination polymers
CO2 capture has motivated the design and synthesis of a large number of adsorbent materials. An example of these materials are the coordination pillared-layers (CPLs), which have emerged as possible candidates for CO2 ...
CO2 adsorption in nickel based metal organic framework Ni-DABCO: A density functional theory and grand canonical Monte Carlo study
The continuous emissions of greenhouse gases, especially carbon dioxide (CO2), are generating concerns over the negative effects they are having on the planet. The main goal of this project is to understand the adsorption ...
DFT analysis on structure-property relationships of metal-substituted zeolites
Metal-modified zeolites have proven to be effective catalysts for various important reactions involving the transformation of biomass-derived molecules and the conversion of greenhouse gases, such as CO2 and CH4. In this ...