Dynamic evolution and stability of ketenes in MAPO-18 (M = Si or Mg): Molecular insights into the reaction mechanism for CO2-to-hydrocarbons

doi:10.1016/S1872-2067(26)65118-2

Abstract

Abstract:

This study provides molecular-level insights into the reactions of three ketenes (ketene, methyl ketene, and dimethyl ketene) with the BAS in MAPO-18 (M = Si, Mg) molecular sieves at operando conditions through first-principles molecular dynamics (FPMD) simulations combined with enhanced sampling techniques. Free energy surfaces constructed from FPMD simulations revealed distinct kinetic and thermodynamic preferences, linking them to different reaction routes for the production of olefins. Prior studies suggested that ketenes and their protonated analogues are key intermediates in two different pathways to olefins formation, and the three ketenes exhibited higher kinetic stability than their protonated forms in H-SAPO-18 compared to H-MgAPO-18, suggesting a high tendency for olefin production via the (cyclo)addition-decarboxylation route in H-SAPO-18. In contrast, the increased stability of the cationic intermediates and low protonation barrier for methyl and dimethyl ketenes in MgAPO-18 favor their direct decarbonylation to olefins. Surface-bound species displayed decreasing stability from surface acetate to surface propionate to surface isobutyrate, aligning with established trends for surface alkoxides. Moreover, a comparison with static calculations demonstrates their limited ability to capture the entropic contributions and dynamic effects that dominate the behavior of active intermediates under realistic reaction conditions, highlighting the necessity of molecular dynamics approaches for accurate mechanistic modeling of catalytic reactions. Benchmarking against high-level random phase approximation calculations further revealed that the revPBE-D3 functional used in the FPMD simulations may overestimate the stability of cationic intermediates but underestimate the protonation barriers of ketene. Together, these findings underscore the importance of combining dynamic simulations with accurate potential energy descriptions to reliably model active intermediates in confined microporous environments. Overall, this study provides key steps of ketene reactivity in zeo-types, bridging computational and experimental insights into CO₂-to-hydrocarbon conversion pathways. These results emphasize how subtle variations in the framework composition and substituents dictate the reaction mechanisms, offering guidance for the rational design of molecular sieves tailored for selective catalytic transformations.

Key words: Ketene intermediates, CO₂-to-hydrocarbons, First-principles molecular dynamics, AEI topology, Free energy profiles, Stability

Wei Chen, Massimo Bocus, Unni Olsbye, Veronique Van Speybroeck. Dynamic evolution and stability of ketenes in MAPO-18 (M = Si or Mg): Molecular insights into the reaction mechanism for CO₂-to-hydrocarbons[J]. Chinese Journal of Catalysis, 2026, 89: 337-352.

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URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(26)65118-2

https://www.cjcatal.com/EN/Y2026/V89/I10/337

Figures/Tables 11

Fig. 1. An overview of the role of ketene in the reaction mechanism of COx-to-hydrocarbon (x = 1 or 2) over OX-ZEO catalyst and MTH over zeolite catalyst, and a comparison of the interconversion between ketene-acetyl cation-surface acetate and isobutene-tert-butyl carbocation-surface tert-butoxide in zeolites.

Fig. 2. Time-resolved in-situ IR spectra during the early stages of methanol conversion before the formation of hydrocarbons using MAPO-18 (M = Mg, Si): calcined and stored MgAPO-18 (A) and SAPO-18 (B) at MTH conditions and co-feeding CO at 673 K and 1 atm. Simulated power spectra of Br?nsted acid site, surface methoxy species, and dimethyl ketene on MgAPO-18 (C) and SAPO-18 (D). Reproduced under the terms of the CC BY 4.0 license from reference [48]. Copyright 2024, American Chemical Society. (E) Reaction schemes of ketene-based decarbonylation and decarboxylation routes for olefin production. The green arrows indicate the protonation of ketene studied in this work.

Fig. 3. Periodic models and strategies for introducing BAS into the 8R window of AlPO-18 for H-SAPO-18 and H-MgAPO-18. The blue square represents the unit cell of the AEI topology used in this study. Atom colors: oxygen, red; hydrogen, white; silicon, orange; aluminum, cyan; phosphorus, purple; and magnesium, green.

Fig. 4. Two collective variables (CV1 and CV2) were used to describe the interconversion of neutral species, cationic intermediates, and surface-bound species for ketene, methyl ketene, and dimethyl ketene in H-SAPO-18, and the criteria for determining these three species in the FPMD trajectories. The same settings were also used for H-MgAPO-18.

Fig. 5. The percentages of different species (surface-bound species, cationic intermediates, and neutral species) in SAPO-18 and MgAPO-18 at 323, 573, and 773 K during FPMD simulations with a timescale of 100 ps. The dynamic evolutions of surface acetate ? acetyl cation ? ketene (A), surface propionate ? propionyl cation ? methyl ketene (B), and surface isobutyrate ? isopropionyl cation ? dimethyl ketene (C). Surface-bound species were used as the initial species in the FPMD simulations.

Fig. 6. 2D free energy surfaces of ketene (KT) protonation to acetyl cation (AC) and surface acetate (SA) in SAPO-18 (A) and MgAPO-18 (B) at 673 K, obtained by umbrella sampling simulations. The inset graphs show the 1D projection of the 2D free energy surface along with the reaction coordinate (CV1+CV2).

Fig. 7. 2D free energy surfaces of methyl ketene (MKT) protonation to propionyl cation (PC) and surface propionate (SP) in SAPO-18 (A) and MgAPO-18 (B) at 673 K. The inset graphs show the 1D projection of the 2D free energy surface along with the reaction coordinate (CV1+CV2).

Fig. 8. 2D free energy surfaces of dimethyl ketene (DKT) protonation to isopropionyl cation (iPC) and surface isobutyrate (SiB) in SAPO-18 (A) and MgAPO-18 (B) at 673 K. The inset graphs show the 1D projection of the 2D free energy surface along with the reaction coordinate (CV1+CV2).

Table 1 Thermodynamic stability analysis of all three species in steady states at 673 K based on FPMD-US simulations.

	SAPO-18	MgAPO-18
Ketene	24.6%	22.7%
Acetyl cation	—	32.5%
Surface acetate	73.4%	44.8%
Methyl ketene	39.5%	8.4%
Propionyl cation	—	61.1%
Surface propionate	60.5%	30.5%
Dimethyl ketene	52.2%	3.1%
Isopropionyl cation	13.0%	96.9%
Surface isobutyrate	34.8%	—

Fig. 9. (A) 2D deprojection of free energy surface for MKT protonation in SAPO-18 along with sin (β), β is the angle between $\overrightarrow{r_{c}}$ and $\overrightarrow{r_{M K T}}$ to describe the orientation of MKT protonation. More details about the definition of β are provided in Fig. S7. (B) Transition state structures for MKT protonation in SAPO-18 using the revPBE-D3/TZVP method. All other atoms were hidden for better visualization. Atom colors: carbon, black; oxygen, red; hydrogen, white; silicon, orange; aluminum, cyan; phosphorus, purple.

Fig. 10. Free energy surfaces of the protonation of ketene (A,D), methyl ketene (B,E), and dimethyl ketene (C,F) in SAPO-18 (A-C) and MgAPO-18 (D-F) obtained by static calculations and FPMD simulations at 673 K. Upward-opening parabola: local minima; downward-opening parabola: transition states.

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Dynamic evolution and stability of ketenes in MAPO-18 (M = Si or Mg): Molecular insights into the reaction mechanism for CO₂-to-hydrocarbons

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