Unraveling the surface structural evolution and single-atom doping effect in CO2-assisted ethane dehydrogenation over TiO2-based catalysts

doi:10.1016/S1872-2067(26)65205-9

Abstract

Abstract:

CO₂-assisted ethane dehydrogenation (CO₂-ODHE) provides a promising route for ethylene production; however, the dynamic evolution of catalyst surface and its influence on the reaction mechanism are still not fully elucidated. In this study, we combined density functional theory calculations and kinetic Monte Carlo simulations to explore the surface evolution and catalytic behavior of CO₂-ODHE over TiO₂-based catalysts. The results show that the pristine TiO₂ follows the Mars-van Krevelen (MvK) mechanism, where CO₂ replenishes oxygen vacancies, but exhibits limited activity. Doping with single-atom metal (M-TiO₂-O_v) suppresses CO₂ dissociation at oxygen vacancy sites, shifting the reaction mechanism from MvK to a coupling mechanism that combines ethane dehydrogenation with the reverse water-gas shift reaction. In this coupled mechanism, CO₂ primarily participates in hydrogenation via the formation of a COOH^* intermediate, thereby efficiently removing surface hydrogen species. Among 15 types of M-doped TiO₂ catalysts, Pd-TiO₂ catalyst demonstrates the highest C₂H₄(g) formation activity (TOF=4.62 × 10⁴ s^-1) with 99.9% selectivity under optimal conditions (873 K, C₂H₆/CO₂=2: 1), which is seven orders of magnitude higher than that of undoped TiO₂. Furthermore, the catalytic activity exhibits a linear correlation with the adsorption energy of H^*, identifying the surface hydrogen adsorption strength as an effective descriptor for predicting C₂H₄(g) formation activity. This work provides a theoretical foundation and structural insights for designing high-performance CO₂-ODHE catalysts via second-metal doping to regulate the reaction mechanism and catalytic performance of metal oxide.

Key words: TiO₂ catalyst, CO₂-assisted ethane dehydrogenation, Reaction mechanism, Density functional theory, Kinetic Monte Carlo simulations

Kexin Ma, Mifeng Xue, Yuhan Wang, Maohong Fan, Lixia Ling, Riguang Zhang. Unraveling the surface structural evolution and single-atom doping effect in CO₂-assisted ethane dehydrogenation over TiO₂-based catalysts[J]. Chinese Journal of Catalysis, 2026, 91: 147-162.

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URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(26)65205-9

https://www.cjcatal.com/EN/Y2026/V91/I12/147

Figures/Tables 9

Fig. 1. (a) Top and side views for the optimized configurations of TiO2-Ov, CO2-TiO2 and TiO2 catalysts (lattice O atoms: red balls, Ti atoms: grey balls, adsorbed CO2: (O atoms: green balls, C atoms: black balls)). (b) The lattice of TiO2-Ov catalyst (Ti: blue circles, Ov: purple squares, O: yellow triangles).

Fig. 2. The reaction network of CO2-ODHE over TiO2 and M-TiO2 catalysts. The left side illustrates the ethane dehydrogenation pathway, including the main reaction forming the target product C2H4(g) and the side reaction of deep dehydrogenation to CHCH(g). The right side depicts two distinct pathways for the consumption of surface H* by CO2.

Fig. 3. TiO2 structure evolution process involved in CO2-ODHE over TiO2 catalyst under the condition of C2H6(g) and CO2(g) co-feeding. The numerical values correspond to the activation free energy (Ga, eV) and reaction free energy (ΔG, eV). The blue path represents the entire cycle process on the catalyst, and the black path represents side reactions. Lattice O atoms: red balls, Ti atoms: grey balls, H atoms: white balls, C atoms: black balls, and adsorbed CO2: (O atoms: green balls, C atoms: black balls).

Fig. 4. Cycle 1 (blue) depicts the MvK redox cycle on the TiO2 catalyst, involving ethane dehydrogenation (lattice oxygen consumption) and CO2 dissociation (oxygen vacancy replenishment). Cycle 2 (green) corresponds to the coupling mechanism of ethane dehydrogenation and the RWGS reaction occurring on the metastable CO2-TiO2 surface. The numerical values correspond to the activation free energy (Ga, eV) and reaction free energy (ΔG, eV).

Fig. 5. (a) Free energy profiles of ethane dehydrogenation over TiO2-Ov, CO2-TiO2 and TiO2 catalysts at 873 K. * and (g) represent the adsorbed and gaseous states, respectively. (b) The overall energy barrier of the reaction C2H6(g) → C2H4(g), and free energy difference between C2H4(g) and CHCH2* formation, as well as that between C2H4* and CHCH3* formation at 873 K over three catalysts.

Fig. 6. (a) Energy difference ΔEb=Ebinding-Ecohesive for M-TiO2 catalysts. Ebinding is the binding energy of the single M atom over M-TiO2 catalysts, and Ecohesive is the average cohesive energy of the corresponding bulk metal. (b) The oxygen-vacancy formation energy of M-TiO2 catalysts. (c) The CO2 dissociation energy of M-TiO2 catalysts. (d) Relationship of Bader charge transfer of C atom with CO2 dissociation energy over M-TiO2 catalysts. (e) Top and side views of the initial and final states for CO2 dissociation on M-TiO2-Ov surfaces, illustrating the distinct bent (e.g., on V-doped) and linear (e.g., on Fe-doped) adsorption configurations.

Fig. 7. (a) The overall energy barrier of the reaction C2H6(g)→C2H4(g) over TiO2-Ov and M-TiO2-Ov catalysts at 873.15 K. (b) Free energy difference between C2H4(g) and CHCH2* formation, as well as that between C2H4* and CHCH3* formation over M-TiO2-Ov catalysts at 873.15 K.

Fig. 8. (a) C2H4(g) formation activity and selectivity over TiO2-Ov and M-TiO2-Ov catalysts at 873.15 K with a C2H6/CO2 feed ratio of 1:1. (b) Relationship between C2H4(g) formation activity (logTOF, s-1) and the H* + H* adsorption energy (Eads(H* + H*), eV) over M-TiO2-Ov catalysts. (c) Relationship between Eads(H* + H*) and the effective Bader charge on the C atom of adsorbed CO2 over M-TiO2-Ov catalysts. (d) Effect of temperature on C2H4(g) formation activity and selectivity over Pd-TiO2-Ov catalyst at the fixed C2H6(g)/CO2(g) feed ratio of 1:1. (e) Effect of C2H6(g)/CO2(g) feed ratio at the fixed temperature 873.15 K on catalytic performance. (f) Comparative C2H4(g) formation activity of 13 M-TiO2-Ov catalysts under O2 versus CO2 atmospheres.

Table 1 Comparisons of C2H4(g) production activity and selectivity in this work with those over different types of catalysts previously reported in C2H6(g) dehydrogenation.

Catalyst	Feed ratio (C₂:CO₂: inert gas)	T (K)	Conversion (%)	Sel. (%)	Ref.
Experimental study
NiFe/CeO₂	1: 1: 2	873	4.6	83	[53]
1 wt% Co/S-1	1: 1: 3	923	20	84	[18]
Ga₂O₃	3: 15: 82	923	13	87.4	[91]
PdFe(1: 9)/CeO₂	1: 1: 2	873	6.6	85.8	[14]
PdGa₃/CeO₂	1: 1: 2	873	0.4	95.5	[82]
PdIn₃/CeO₂	1: 1: 2	873	3.1	89	[82]
PtCe@MZ	2: 1: 17	873	34	94	[9]
Fe-10%/SiO₂	1: 2: 1	923	18.9	99.0	[15]
Fe-ZrO₂	1: 1: 3	923	9	85	[26]
Catalyst	Feed composition	T (K)	TOF (s^-1)	Sel. (%)	Ref.
Theoretical study
Pt(111)	0.2 bar C₂H₆	873	1.60 × 10³	93.4	[73]
Pt₃Sn(111)	0.2 bar C₂H₆	873	1.00 × 10²	100.0	[73]
Fe₃O₄-B2	C₂H₆:CO₂=1: 1	873	2.14 × 10³	—	[90]
Pd-TiO₂	C₂H₆:CO₂=1: 1	873	4.33 × 10⁴	99.9	This work

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Unraveling the surface structural evolution and single-atom doping effect in CO₂-assisted ethane dehydrogenation over TiO₂-based catalysts

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