. 2016 Feb 24;7:10801. doi: 10.1038/ncomms10801

Table 2. Minimum energy to remove an O atom from the CeO₂(111) surface obtained from DFT calculations.

O vacancy site	Pt step coverage	O vacancy formation energy (eV)
Pt @ step II-S	1/3	3.8
Pt @ step I-S	1/3	3.3
CeO₂(111)		2.5
step II-S	0	2.0
Pt @ step I-O	1/3	1.9
Pt @ step II-O	1/3	1.9
step I-S	0	1.8
Pt @ step I-O	1	1.8
Pt @ step II-O	1	1.7

DFT, density functional theory.

Results for steps I and II, and for Pt at steps I and II in the presence and absence of excess O. The energies for Pt @ steps were calculated by removing the O atom marked by the * symbol in Figs 3 and 4.

Table 2. Minimum energy to remove an O atom from the CeO2(111) surface obtained from DFT calculations.

Table 2. Minimum energy to remove an O atom from the CeO₂(111) surface obtained from DFT calculations.