Fig. 6: DFT calculations of the CuNi-DAC for RWGS reaction.
From: Rational synthesis of dual-atom catalysts for optimized thermochemical CO2 reduction
a Projected density of states (PDOS) for the 3 d orbitals of Cu-SAC, Ni-SAC, CuNi-DAC, the black dashed line indicates Fermi level. b–d Charge density difference for Cu-SAC (b), Ni-SAC (c) and CuNi-DAC (d). Red and blue regions represent charge accumulation and depletion respectively. Black, yellow, orange, and cyan spheres correspond to carbon, nitrogen, copper, and nickel atoms. e–g Relative free energy profiles for the COOH* hydrogenation step on Cu-SAC (e), Ni-SAC (f), and CuNi-DAC (g). h Relative free energy profile for the subsequent hydrogenation of adsorbed CO*. i Schematic illustration of RWGS reaction in CuNi-DAC.
