Fig. 5: Theoretical analysis for acetonitrile hydrogenation.
From: Electrocatalytic hydrogenation of acetonitrile to ethylamine in acid
a Binding energy of adsorbates without H coverage on Ag (111), Au (111), Cu (111), Pt (111), Pd (111), PdHx (111), W (110) and Mo (110) surfaces. b The HAN reaction free energy change for rate determining steps (ΔGRDS) and free energies of *H absorption (ΔGH*) on the modeled surface of Ag (111), Au (111), Cu (111), Pt (111), Pd (111), PdHx (111), W (110) and Mo (110) under various *H coverages. c Activity profile versus both ΔGMeCN and ΔGMeCH2NH2. Rate map for acetonitrile hydrogenation obtained from *H coverage of 0 ML. The current densities normalized by the ECSA are obtained in experiments at −0.375 V vs. RHE. d Relationship between ΔGRDS and metal d-band center.
