Fig. 1: Screen single atom catalysts.
a Schematic diagram of the typical curves associated with reactions in which the adsorption (red) and desorption (blue) are rate determining step s, together with the key potentials in Na-S batteries (right). b Reactant (fr(Q)) and product (fp(Q)) potential energy wells for electron transfer in three different regimes: weak/ideal/strong electron coupling (from left to right). c Diagram of the creation of sulfur-bonded heteroatoms as a function of the distance between the sulfur and the metal atoms, together with a schematic diagram of ideal van der Waals interactions to achieve low-energy-barrier bonds. d Correlations between the adsorption energy (Eds) and the bond length between the metal and S (Lms). e Comparison of Eds values from the DFT calculations and the full-fit results using the ML algorithm for gradient boosted regression (GBR).
