Rationally tailoring catalysts for the CO oxidation reaction by using DFT calculations
Authors: Dengxin Yan, Henrik H. Kristoffersen, Jack K. Pedersen, and Jan Rossmeisl∗
This folder includes all scripts and figures that are used in this work, namely " Rationally tailoring catalysts for the CO oxidation reaction by using DFT calculations".
- Herein, we use O on-top and CO on-top adsorption energies to estimate O bridge and O hollow adsorption energies, and predict activation and reaction energies for CO oxidation reactions (COOR).
- Based on our model and desired activation and reaction energies for COOR, we screen all combinations of Ru, Pt, Pd, Cu and Au, and suggest optimal candidates;
- Ru-Pt-Cu alloy is suggested to be an optimal catalyst for COOR;
- This model significantly reduce the computational cost and accelerate screening of new catalysts for COOR.