Reduction mechanisms of the CuO(111) surface through surface oxygen vacancy formation and hydrogen adsorption

Yasheng Maimaiti, Michael Nolan, Simon D. Elliott
2014 Physical Chemistry, Chemical Physics - PCCP  
The electronic supplementary information consists of the following: Figure S1 . Energetic preference of VOR (3) Rand VOR (4) R structure as the function of U. Figure S2 Energetic preference of surface VOR (3) R and sub-surface Vosu structure as the function of U. Figure S3. Optimized structures of CuO(111) with =1/2. Figure S4. Optimized structures of CuO(111) with =3/4. Figure S5. Optimized structures of CuO(111) with =1. Table S1 . Oxygen vacancy formation energy (EvacR R(eV)) and the
more » ... R(eV)) and the energy (E) relative to the most stable structures of each concentration. Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics This journal is
doi:10.1039/c3cp53991a pmid:24394338 fatcat:ke6wbw5opne6dlpt7kftvttetu