Fig. 4: Theoretical analyses of CoSA-VS/MoS2 and MoS2.
From: Synergy of single atoms and sulfur vacancies for advanced polysulfide–iodide redox flow battery
a Calculated DOS of CoSA-VS/MoS2 and MoS2, with aligned Fermi level. b The calculated adsorption energy of I-containing and S-containing species on catalytic surface. c The optimized intermediate adsorption configurations for CoSA-VS/MoS2. d, e Free-energy diagrams of I and S intermediates.
