Balancing lattice oxygen activation and surface reoxidation in lanthanide-Zn co-doped Pd/CeO2 single-atom catalysts for CO oxidation

doi:10.1016/S1872-2067(26)65256-4

Abstract

Abstract:

Ceria-supported Pd single-atom catalysts are promising for low-temperature CO oxidation in three-way catalysis, yet the fundamental trade-off between stability and activity remains poorly understood. Here, we systematically investigate the effect of lanthanide (Ln)-Zn co-doping on Pd₁/CeO₂(111) using density functional theory and microkinetic simulations. In this design, Zn stabilizes isolated Pd atoms and promotes lattice-oxygen activation, while Ln dopants are introduced to further enhance lattice oxygen reactivity and tune reactant adsorption. Despite these intended benefits, microkinetic simulations reveal that Ln co-doping consistently decreases the CO oxidation activity compared to the Zn-doped reference. While Ln incorporation enhances lattice oxygen reactivity and facilitates vacancy formation, it simultaneously hinders O₂ adsorption, activation, and vacancy replenishment. As a result, the catalytic cycle becomes limited by O₂ activation rather than lattice oxygen participation, leading to a lower turnover frequency. These findings demonstrate that increasing lattice oxygen reactivity alone does not guarantee improved catalytic performance in systems operating via a Mars-van Krevelen mechanism. Instead, catalytic activity is governed by a delicate balance between lattice oxygen activation and reoxidation kinetics. Consequently, commonly used descriptors such as oxygen vacancy formation energy are insufficient to predict catalytic performance. This work highlights that effective catalyst design requires the selection of combined descriptors based on the kinetic characteristics of the specific catalytic system, rather than relying on a single universal descriptor.

Key words: Density functional theory, CO oxidation, Co-doping, Lanthanides, Transition metal, Microkinetic simulations, Pd, Single atom catalysis

Mengrong Li, Bram D. Bruininks, Ivo A. W. Filot, Emiel J. M. Hensen. Balancing lattice oxygen activation and surface reoxidation in lanthanide-Zn co-doped Pd/CeO₂ single-atom catalysts for CO oxidation[J]. Chinese Journal of Catalysis, 2026, 91: 396-411.

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URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(26)65256-4

https://www.cjcatal.com/EN/Y2026/V91/I12/396

Figures/Tables 11

Fig. 1. Configurations (left) and corresponding Ov formation energy heatmaps (right) for Ln-doped CeO2(111) (a) and Ln-Zn co-doped Pd1/CeO2(111) (b) (Ln=purple; Zn=yellow; Pd=blue).

Fig. 2. (a) Stabilization energies of a Pd atom on Zn-Ln co-doped CeO2(111), with Zn-doped CeO2(111) taken as the reference (Ref). (b) Energy profiles for migration of a Pd atom on Zn-Ln co-doped CeO2(111) surfaces. IM1, IM2, and IM3 denote the initial, transition, and final states, respectively. The values reported along the migration pathway represent the energy difference between the transition state (IM2) and the initial state (IM1). (c) Corresponding structures along the migration pathway for IM1, IM2, and IM3 in both Zn-Ln co-doped and Zn-doped CeO2(111).

Fig. 3. The partial density of states of Pd-4d and O-2p orbitals (O adjacent to the Pd and Ln) in Ln-Zn co-doped Pd1/CeO2(111) (Ln=La, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu). Energies are referenced to the Fermi level (EF=0). The value shown in each of the graphs corresponds to the integrated DOS (number of electrons) of the Pd-4d below the Fermi level. The corresponding pDOS of Zn-doped Pd1/CeO2(111) and pristine Pd1/CeO2(111), denoted as None, are included for comparison [65].

Fig. 4. The reaction pathways over Ln-Zn co-doped Pd1/CeO2(111) (Ln=La, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu) (colour code: white=Ce; red=lattice O; yellow=Zn; light purple=Ln; blue=Pd; grey=C; pink=O involved in reaction). Pathway 1=P1 + P2, Pathway 2=P1 + P3.

Fig. 5. Potential energy diagrams of CO oxidation on Ln-Zn co-doped Pd1/CeO2(111), with Zn-doped Pd1/CeO2(111) as reference (Ref). (a) The common initial pathway (P1), followed by O2 dissociative pathway (P2). (b) The possible O2 non-dissociative pathway (P3) following P1.

Table 1 Calculated energies for the CO oxidation reaction of Ln-Zn co-doped and Zn-doped Pd1/CeO2(111), which also correspond to Figs. 4 and 5 (all energies in eV).

CO oxidation with O₂ direct dissociation (P1 + P2)
Ln	CO_ads	TS1	CO_2rea	CO_2des	O_2ads	TS2	O_2rea	CO_ads	CO_2des
La	‒1.65	0.34	‒1.00	0.41	‒1.44	1.17	0.85	‒5.01	1.53
Pr	‒1.70	0.37	‒1.00	0.42	‒1.45	1.16	0.77	‒4.93	1.52
Nd	‒1.65	0.36	‒0.88	0.35	‒1.48	1.15	0.76	‒4.92	1.51
Sm	‒1.64	0.34	‒0.97	0.44	‒1.47	1.14	0.74	‒4.91	1.50
Eu	‒1.64	0.34	‒0.96	0.44	‒1.48	1.14	0.74	‒4.92	1.50
Gd	‒1.64	0.33	‒0.95	0.63	‒1.67	1.13	0.75	‒4.92	1.48
Tb	‒1.58	0.26	‒1.00	0.46	‒1.50	1.12	0.72	‒4.90	1.47
Dy	‒1.64	0.33	‒0.92	0.46	‒1.50	1.12	0.72	‒4.89	1.46
Ho	‒1.64	0.33	‒0.69	0.25	‒1.51	1.12	0.71	‒4.90	1.46
Er	‒1.63	0.32	‒0.91	0.49	‒1.53	1.11	0.73	‒4.90	1.44
Tm	‒1.80	0.33	‒0.94	0.82	‒1.65	1.11	0.73	‒4.92	1.43
Yb	‒1.62	0.32	‒0.89	0.49	‒1.53	1.10	0.68	‒4.88	1.44
Lu	‒1.63	0.33	‒0.86	0.48	‒1.51	1.09	0.65	‒4.86	1.42
Ref	‒1.93	0.53	‒0.06	0.63	‒1.51	0.43	‒0.33	‒4.46	1.34
CO oxidation with O₂ non-direct dissociation (P1 +P3)
Ln	CO_ads	TS1	CO_2rea	CO_2des	CO_ads	O_2ads	TS3	CO_2rea	CO_2des
La	—	—	—	—	‒1.88	‒1.15	0.70	‒1.58	0.55
Pr	—	—	—	—	‒1.85	‒1.19	0.70	‒1.59	0.55
Nd	—	—	—	—	‒1.90	‒1.88	0.70	‒1.61	0.55
Sm	—	—	—	—	‒1.88	‒1.18	0.69	‒1.64	0.55
Eu	—	—	—	—	‒1.88	‒1.88	0.68	‒1.66	0.55
Gd	—	—	—	—	‒2.05	‒1.19	0.68	‒1.67	0.55
Tb	—	—	—	—	‒1.90	‒1.17	0.68	‒1.63	0.49
Dy	—	—	—	—	‒1.88	‒1.18	0.67	‒1.70	0.55
Ho	—	—	—	—	‒1.90	‒1.16	0.61	‒1.71	0.55
Er	—	—	—	—	‒1.90	‒1.19	0.66	‒1.73	0.55
Tm	—	—	—	—	‒2.05	‒1.16	0.66	‒1.74	0.55
Yb	—	—	—	—	‒1.91	‒1.18	0.60	‒1.75	0.55
Lu	—	—	—	—	‒1.88	‒1.19	0.65	‒1.77	0.55
Ref	—	—	—	—	‒1.90	‒1.57	0.39	‒0.05	0.43

Table 1 Calculated energies for the CO oxidation reaction of Ln-Zn co-doped and Zn-doped Pd1/CeO2(111), which also correspond to Figs. 4 and 5 (all energies in eV).

CO oxidation with O₂ direct dissociation (P1 + P2)
Ln	CO_ads	TS1	CO_2rea	CO_2des	O_2ads	TS2	O_2rea	CO_ads	CO_2des
La	‒1.65	0.34	‒1.00	0.41	‒1.44	1.17	0.85	‒5.01	1.53
Pr	‒1.70	0.37	‒1.00	0.42	‒1.45	1.16	0.77	‒4.93	1.52
Nd	‒1.65	0.36	‒0.88	0.35	‒1.48	1.15	0.76	‒4.92	1.51
Sm	‒1.64	0.34	‒0.97	0.44	‒1.47	1.14	0.74	‒4.91	1.50
Eu	‒1.64	0.34	‒0.96	0.44	‒1.48	1.14	0.74	‒4.92	1.50
Gd	‒1.64	0.33	‒0.95	0.63	‒1.67	1.13	0.75	‒4.92	1.48
Tb	‒1.58	0.26	‒1.00	0.46	‒1.50	1.12	0.72	‒4.90	1.47
Dy	‒1.64	0.33	‒0.92	0.46	‒1.50	1.12	0.72	‒4.89	1.46
Ho	‒1.64	0.33	‒0.69	0.25	‒1.51	1.12	0.71	‒4.90	1.46
Er	‒1.63	0.32	‒0.91	0.49	‒1.53	1.11	0.73	‒4.90	1.44
Tm	‒1.80	0.33	‒0.94	0.82	‒1.65	1.11	0.73	‒4.92	1.43
Yb	‒1.62	0.32	‒0.89	0.49	‒1.53	1.10	0.68	‒4.88	1.44
Lu	‒1.63	0.33	‒0.86	0.48	‒1.51	1.09	0.65	‒4.86	1.42
Ref	‒1.93	0.53	‒0.06	0.63	‒1.51	0.43	‒0.33	‒4.46	1.34
CO oxidation with O₂ non-direct dissociation (P1 +P3)
Ln	CO_ads	TS1	CO_2rea	CO_2des	CO_ads	O_2ads	TS3	CO_2rea	CO_2des
La	—	—	—	—	‒1.88	‒1.15	0.70	‒1.58	0.55
Pr	—	—	—	—	‒1.85	‒1.19	0.70	‒1.59	0.55
Nd	—	—	—	—	‒1.90	‒1.88	0.70	‒1.61	0.55
Sm	—	—	—	—	‒1.88	‒1.18	0.69	‒1.64	0.55
Eu	—	—	—	—	‒1.88	‒1.88	0.68	‒1.66	0.55
Gd	—	—	—	—	‒2.05	‒1.19	0.68	‒1.67	0.55
Tb	—	—	—	—	‒1.90	‒1.17	0.68	‒1.63	0.49
Dy	—	—	—	—	‒1.88	‒1.18	0.67	‒1.70	0.55
Ho	—	—	—	—	‒1.90	‒1.16	0.61	‒1.71	0.55
Er	—	—	—	—	‒1.90	‒1.19	0.66	‒1.73	0.55
Tm	—	—	—	—	‒2.05	‒1.16	0.66	‒1.74	0.55
Yb	—	—	—	—	‒1.91	‒1.18	0.60	‒1.75	0.55
Lu	—	—	—	—	‒1.88	‒1.19	0.65	‒1.77	0.55
Ref	—	—	—	—	‒1.90	‒1.57	0.39	‒0.05	0.43

Fig. 6. (a) CO2 formation rate and (b) apparent activation energies ($E_{\text {act }}^{a p p}$) as a function of temperature for Zn-Ln co-doped Pd1/CeO2(111) systems, with Zn-doped Pd1/CeO2(111) system as reference (Ref).

Fig. 7. (a)-(n) Surface coverages of key intermediates as a function of temperature during the CO oxidation reaction on co-doped Zn-Ln Pd1/CeO2(111) systems, where Ln=La (a), Pr (b), Nd (c), Sm (d), Eu (e), Gd (f), Tb (g), Dy (h), Ho (i), Er (j), Tm (k), Yb (l), and Lu (m). (n) The corresponding results for the Zn-doped are shown in panel (n) as the reference system (Ref).

Fig. 8. Degree of rate-control coefficients for elementary steps in CO oxidation over Ln-Zn co-doped Pd1/CeO2(111) systems, where Ln=La (a), Pr (b), Nd (c), Sm (d), Eu (e), Gd (f), Tb (g), Dy (h), Ho (i), Er (j), Tm (k), Yb (l), and Lu (m), together with Zn-doped Pd1/CeO2(111) as the reference system (n).

Fig. 9. (a)‒(n) Normalized contributions of each CO2-forming flux to the overall reaction of CO2 production as a function of temperature. (o) Schematic representation of the CO oxidation reaction network based on CO2 as a key intermediate.

Fig. 10. Statistical assessment of the applicability and transferability of EOv as an activity descriptor. Pearson correlation matrices among EOv, TS2, TS3, TOF, and log10(TOF) for (a) Ln-Zn co-doped systems and (b) Ln-Zn co-doped systems together with Zn-doped reference. (c) Parity plot of the calculated and in-sample fitted log10(TOF) values for the Zn-Ln co-doped systems using a single-parameter linear regression based on EOv. (d) Parity plot of the calculated and in-sample fitted log10(TOF) values for the complete dataset using a multiple linear regression containing EOv, TS2, and TS3. The Zn-doped reference is highlighted by the red square, and the dashed lines in (c) and (d) represent perfect agreement between the calculated and fitted values (y=x). The detailed p-values, confidence intervals, adjusted R2, leave-one-out cross-validation metrics, variance inflation factors, and influence diagnostics have been added to Table S3 and Table S4, respectively.

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Balancing lattice oxygen activation and surface reoxidation in lanthanide-Zn co-doped Pd/CeO₂ single-atom catalysts for CO oxidation

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