Adsorption of NO2 and NO3 on Cobalt Spinel Nanocubes and Interfacial Dynamics of the Resultant NOx Adspecies (x = 1, 2, 3) – a DFT, Atomistic Thermodynamic, IR and Isotopic Exchange Study

Periodic spin unrestricted GGA+U and first principles thermodynamic modeling, corroboratd with IR and isotopic exchange investigations were employed for comprehensive description of NO2 and NO3 ads...