Table 1. The Bader charges of the single Au atom and the number of Ce³⁺ ions in the system.

	First CO oxidation				Second CO oxidation
Intermediate	i	ii	iii	iv	v	vi	vii	viii	ix
q(Au)/e−	0.10	0.42	0.04	−0.56	−0.54	0.11	0.40	0.46	0.10
N(Ce3+)	4	5	5	5	5	6	7	5	4