The codes here are python codes (Jupyter Notebook) to visualize the stabilities of several SCR catalysts with different VOx structures. The stability, or the Gibbs free energy of formation (ΔGform), which was calculated by density functional theory (DFT), is plotted in the form of three-dimensional phase diagram (contour plot). The stability was plotted with respect to temperature (T) and partial pressures (pi) of gases.
image ref: Appl. Surf. Sci. 2021, 552, 149462.
The image above shows that which structure among the considered four models (tetra, tetra-h, octa, and octa-h) is thermodynamically the most favorable at a particular set of T and pi. The scientific details of this code can be found in the paper.
This code has been utilized in the following published paper:
- D. Shin, M. H. Kim, and J. W. Han, Appl. Surf. Sci. 2021, 552, 149462 (https://doi.org/10.1016/j.apsusc.2021.149462)