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. 2021 Apr 9;13(19):22391–22415. doi: 10.1021/acsami.1c02934

Figure 11.

Figure 11

(A,B) Surface model for CO adsorption on the p(2 × 2) lateral unit cell of CeO2(111) with the substitution of TM (Mn, Co, Cu, and Zn) heteroatoms in the Ce surface lattice. (A) Initial surface with placement of the CO molecule on the most favorable site of adsorption, which is the oxygen surface atom, (B) similar to (A) but fully relaxed atomic structure. (C) Adsorption energy of CO as a function of TM (the clean surface of nondoped ceria is also given). (D) Partial density of states of TM (Cu, Co, Mn, and Zn)-doped CO/CeO2(111) compared with the clean CO/CeO2(111) surface (undoped ceria).