Fig. 2: Theoretical prediction.
From: Sustainable conversion of alkaline nitrate to ammonia at activities greater than 2 A cm−2
a Gibbs free energy change of H+ supply over catalysts. b The charge density difference between *H intermediate and catalysts. The isosurface level was 0.005 e·bohr-3. The yellow and cyan colors represented positive and negative charge regions, respectively. 0.13 e was the electrons transferred from Pd-Cl/Cu2O to *H, and 0.09 e was the electrons transferred from Pd/Cu2O to *H. c The local density of states of Pd 3d orbital for the Pd/Cu2O and Pd-Cl/Cu2O catalysts. d Gibbs free energy diagram of various intermediates generated during NO3RR over Pd-Cl/Cu2O at the potential of −0.6 V vs. RHE for pH = 14.
