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Browsing by Subject "density functional theory calculations"

Browsing by Subject "density functional theory calculations"

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    Calculations of Product Selectivity in Electrochemical CO2 Reduction 
    Hussain, Javed; Jónsson, Hannes; Skulason, Egill (American Chemical Society (ACS), 2018-04-23)
    CO2 can be reduced electrochemically to form valuable chemicals such as hydrocarbons and alcohols using copper electrodes, whereas the other metal electrodes tested so far mainly form CO or formate, or only the side product, H2. Accurate modeling of ...