Fig. 5: Mechanism of dynamic evolution of catalytic sites.
From: Solar-driven production of renewable chemicals via biomass hydrogenation with green methanol
a The dynamic evolution models of CuSAs-TiO2, Bader charges of Cu SAs and charge density difference of the coordination atoms (I−III). The yellow and cyan indicate an accumulation and depletion in the electron density, respectively. b Total density of states (DOS) and partial density of states (PDOS) and c FAL adsorption energies (Eads) of CuSAs-TiO2 at different stages. The cobalt blue, sky blue and red spheres represent Cu, Ti and O atoms, respectively.
