Fig. 7. DFT calculations on the role of single-atom Pd in Pd₁Cu SAA on reaction free energy and activation barrier.

a The reaction free energies and activation barriers of CO^* hydrogenation (H^* + CO^* → CHO^* + *) on Cu(111), Pd₁Cu(111) and CO-Pd₁Cu(111) with the corresponding structures of IS, TS and FS. b The reaction free energies and activation barriers of C-C coupling (CO^* + CHO^* → OCCHO^* + *) on Cu(100), Pd₁Cu(100) and CO-Pd₁Cu(100) with the corresponding structures of IS, TS and FS. All the free energy and activation barrier were calculated at room temperature.