Essays about: "PBE0"

Found 2 essays containing the word PBE0.

  1. 1. Optimizing a Single Atom Catalyst for theOxygen Evolution Reaction using DensityFunctional Theory

    University essay from KTH/Skolan för kemi, bioteknologi och hälsa (CBH)

    Author : Vivien Hjelm; [2019]
    Keywords : Single atom catalyst; oxygen evolution reaction; density functional theory; heterogeneous catalyst; transition metals;

    Abstract : The growing interest of renewable fuel and energy sources has steadily increased over time due to climate changes. Research is being made around the world to find solutions for the different problems; one possible solution is to produce hydrogen gas to help phase out the usage of fossil fuels. READ MORE

  3. 2. Optical Properties of Materials Calculated from First Principles Theory

    University essay from Institutionen för informationsteknologi

    Author : Raghuveer Chimata; [2010]
    Keywords : ;

    Abstract : In this project work, we performed ab-inito calculations for 20 different non-magnetic materials (band gap ranging between 0.5 eV to 13 eV ) and three different magnetic materials such as NiO, EuO and GdN using density functional theory (DFT). READ MORE