Fig. 1: Structure sensitivity of CO adsorption.
From: Structure Sensitivity and Catalyst Restructuring for CO2 Electro-reduction on Copper
a Comparison of adsorption energy of CO on different sites at Cu(111) and Cu(100) using RPA and GGA level PBE/RPBE functionals. RPA results for Cu(111) are from Kresse et al.30. b The surface area normalized adsorption free energy as a function of the electrode potential. The GM structures for each coverage are obtained with the combined RPA-corrected site preference global optimization and grand canonical DFT. The optimal coverages for 8 different Cu surfaces under the CO pressure of 0.05 atm are shown. For Cu(430) and Cu(843), the consecutive solid and dotted lines indicate a change of CO coverage as a function of potential. c GM structures of CO adsorption arrangements for 8 different Cu surfaces under the same condition and a potential of − 1.5 V vs SHE.
