Reuter-Scheffler Model

For more information, see file ReuterScheffler.py.

The RS model includes the following elementary reactions:

\begin{align} \text{CO}_{(\text{g})} + \text{*-brg} & \overset{k_\text{CO}^\text{brg}}{\longleftrightarrow} \text{CO}^\text{*}\text{-brg} &\qquad \text{'CO_brg_adsorption'} \\ \text{CO}_{(\text{g})} + \text{*-cus} & \overset{k_\text{CO}^\text{cus}}{\longleftrightarrow} \text{CO}^\text{*}\text{-cus} &\qquad \text{'CO_cus_adsorption'} \\[6mm] \text{O}_{2(\text{g})} + 2\text{*-brg} & \overset{k_{\text{O}_2}^\text{brg,brg}}{\longleftrightarrow} \text{O}^\text{*}\text{-brg} + \text{O}^\text{*}\text{-brg} &\qquad \text{'O_brg_adsorption'}\\ \text{O}_{2(\text{g})} + 2\text{*-cus} & \overset{k_{\text{O}_2}^\text{cus,cus}}{\longleftrightarrow} \text{O}^\text{*}\text{-cus} + \text{O}^\text{*}\text{-cus} &\qquad \text{'O_cus_adsorption'}\\ \text{O}_{2(\text{g})} + \text{*-cus} + \text{*-brg} & \overset{k_{\text{O}_2}^\text{cus,brg}}{\longleftrightarrow} \text{O}^\text{*}\text{-cus} + \text{O}^\text{*}\text{-brg} &\qquad \text{'O_cus_O_brg_adsorption'}\\[6mm] \text{CO}^\text{*}\text{-brg} + \text{O}^\text{*}\text{-cus} & \overset{k_\text{oxi}}{\longleftrightarrow} \text{*}\text{-brg} + \text{*}\text{-cus} + \text{CO}_{2(\text{g})} &\qquad \text{'CO_brg_O_cus_oxidation'} \\ 2\text{O}^\text{*}\text{-brg} & \overset{k_\text{oxi}}{\longleftrightarrow} 2\text{*}\text{-brg} + \text{CO}_{2(\text{g})} &\qquad \text{'CO_brg_O_brg_oxidation'} \\ 2\text{O}^\text{*}\text{-cus} & \overset{k_\text{oxi}}{\longleftrightarrow} 2\text{*}\text{-cus} + \text{CO}_{2(\text{g})} &\qquad \text{'CO_cus_O_cus_oxidation'} \\ \text{CO}^\text{*}\text{-cus} + \text{O}^\text{*}\text{-brg} & \overset{k_\text{oxi}}{\longleftrightarrow} \text{*}\text{-cus} + \text{*}\text{-brg} + \text{CO}_{2(\text{g})} &\qquad \text{'CO_cus_O_brg_oxidation'} \\ \end{align}
/scm-uploads/doc/pyzacros/_images/rs_lattice5x5.png

Fig. 3 Lattice generated using the option repeat_cell=(5,5)