Fig. 2: Catalyst design for site-selective protonation of COR to acetate.
From: Site-selective protonation enables efficient carbon monoxide electroreduction to acetate
a Reaction pathways of COR to acetate and ethylene. b Charge density difference of adsorbed OCCH* intermediate on the Cu(111) surface. Yellow and blue contours represent the isosurfaces of electronic charge accumulation and depletion, respectively, with an iso-surface value of 0.03 eÅ−3 implemented. c Schematic of key reaction pathways for acetate and ethylene: hydrogenation to CH2CO* for acetate production and hydrogenation to CHCOH* leading to ethylene generation. d Gibbs free energy profiles of H adsorption on Cu(111) and X-Cu alloy surfaces (X = Cd, Ag, Au, Zn, Co, Ni, Pd and Pt). e Reaction energy diagram for the hydrogenation of Cu=CH bond (OCCH* + H2O + e−→ CHCOH* + OH−) and hydrogenation of C=O bond in OCCH* (OCCH* + H2O + e−→ CH2CO* + OH−) steps on Cd-Cu and Cu(111) models.
