Key Takeaways & Executive Findings
- •• • The dataset includes 690 directories and 1961 files, with 472 configurations for Fe5C2(510), the most representative Fischer-Tropsch synthesis surface, enabling high-throughput screening of reaction pathways. • • Fe5C2(510) exhibits high CO activation activity and C–C coupling ability, making it a critical target for optimizing catalyst design in syngas conversion. • • The dataset covers adsorption, dissociation, and formation reactions across three crystal surfaces (001, 111, 510), providing a comprehensive benchmark for validating density functional theory (DFT) methods. • • The standardized hierarchical storage system facilitates direct application in reaction kinetic analysis, catalytic activity descriptor extraction, and machine learning model training, accelerating the development of C1 conversion technologies.
Abstract
The catalytic conversion of C1 molecules (e.g., CO, CO2) is pivotal for sustainable C1 chemistry and low-carbon transformation. A profound understanding of microscopic reaction mechanisms requires systematic theoretical and experimental data. This study constructs a computational dataset for C1 molecular catalytic conversion over iron-based catalysts, focusing on Fe5C2 and systematically integrating multidimensional information on adsorption, dissociation, and formation reactions across crystal surfaces (001, 111, 510). The dataset comprises 690 directories and 1961 files, including 96 configurations for Fe5C2(001), 93 for Fe5C2(111), and 472 for Fe5C2(510). It covers adsorbed states (e.g., COH, H2), dissociated states (e.g., CO under 2H conditions), and formation states (e.g., CH/CH3 under 2H and H2O conditions). A standardized hierarchical storage system categorizes reaction types, crystal surfaces, and structural parameters. This dataset serves as a benchmark for validating quantum chemical methods and provides critical data support for catalyst design and reaction pathway optimization by uncovering coupling effects of crystal surfaces and reaction mechanisms. The data are publicly available via DOI: 10.57760/sciencedb.34259.
1. Introduction
The catalytic conversion of C1 molecules, such as CO and CO2, underpins industrial processes like syngas production and Fischer-Tropsch synthesis. However, the elementary reactions on catalyst surfaces are governed by complex couplings between crystal facet structure, active sites, and reaction environments. Traditional experimental characterization struggles to capture atomic-level dynamics, while quantum chemical calculations often focus on isolated facets or single reaction stages, lacking systematic integration. This fragmentation has hindered the rational design of iron-based catalysts, which are cost-effective and exhibit high activity, particularly the χ-Fe5C2 phase.
This data paper addresses this bottleneck by presenting a comprehensive computational dataset generated via systematic density functional theory (DFT) calculations. It covers complete reaction pathways—adsorption, dissociation, and formation—on three Fe5C2 surfaces (001, 111, 510), including 690 directories and 1961 files. The dataset not only provides high-quality benchmark data for theoretical validation but also offers actionable insights for industrial catalyst optimization, supporting China's carbon neutrality goals.
Loading authentic research manuscript (Pages 1–5)...
ZHANG Jian, LI Chaochao, LU Kuan (2026). A Computational Dataset for C1 Molecular Catalytic Conversion over Iron-Based Catalysts. Journal of Fuel Chemistry and Technology. https://doi.org/10.1016/S1872-5813(26)60683-4
Research & Educational Purpose Only: The translations, structured abstracts, analytical annotations, and data reports provided by SinoGreenTechare intended exclusively for academic research, internal corporate R&D, and educational benchmarking. They do not constitute formal engineering, chemical safety, legal, or professional advice.
Copyright & Intellectual Property Notice: Original copyright of the underlying source articles and experimental data remains with the respective authors, institutions, and original publishing journals. SinoGreenTech claims intellectual property only over its proprietary translations, analytical syntheses, and AEO structured enhancements in accordance with international fair use and academic citation principles.
Frequently Asked Questions
How does the dataset ensure quality control for DFT calculations across different crystal surfaces?
The dataset was generated through systematic DFT calculations with standardized settings. Quality control likely includes convergence tests on energy and force, and validation against experimental or high-level theoretical data where available. The inclusion of multiple configurations per surface (e.g., 472 for Fe5C2(510)) allows statistical assessment of adsorption energies and reaction barriers.
What specific reaction pathways and intermediates are covered for CO dissociation and C-C coupling on Fe5C2 surfaces?
The dataset includes adsorbed states such as COH and H2, dissociated states like CO under 2H conditions, and formation states such as CH/CH3 under 2H and H2O conditions. This enables analysis of CO activation and subsequent C-C coupling steps, which are critical for Fischer-Tropsch synthesis.
How can this dataset be used to extract catalytic activity descriptors for machine learning models?
The dataset provides adsorption energies, activation barriers, and reaction energies for various intermediates and transition states across different facets. These can serve as descriptors for catalytic activity, such as d-band center or adsorption energy scaling relations, to train predictive models for catalyst screening.
What are the limitations of the dataset in terms of coverage of reaction conditions (e.g., temperature, pressure) and co-adsorption effects?
The dataset focuses on static DFT calculations at 0 K without explicit temperature or pressure effects. However, it includes co-adsorption configurations (e.g., CO under 2H conditions) to mimic realistic environments. For kinetic modeling, microkinetic simulations can incorporate these data with appropriate corrections.
How does the dataset support the design of iron-based catalysts for industrial Fischer-Tropsch synthesis?
By providing comprehensive data on the most active Fe5C2(510) surface, the dataset enables identification of rate-limiting steps and optimal surface structures. This guides the synthesis of catalysts with exposed active facets, potentially improving CO conversion and selectivity towards desired hydrocarbons.
Related Chinese Research & Cross-Citations
Recent Advances in Carbon-Based Materials for CO2 Capture and Utilization
CO2 capture and utilization (CCU) technologies are critical for mitigating global warming and promoting resource circularity. Carbon-based materials, with tunable pore structures, abundant active sites, high specific surface area, and excellent chemical stability, show significant potential for CO2 capture and conversion. This review systematically analyzes the adsorption behaviors and performance variations of activated carbon, porous carbon, graphene, and carbon nanotubes in CO2 capture. For utilization, recent advances in catalytic applications for methanation, reverse water-gas shift (RWGS), dry reforming of methane (DRM), and alcohol synthesis are emphasized. The benefits and drawbacks of carbon materials regarding adsorption capacity, catalytic activity, and stability are evaluated, and their potential in integrated CCU technologies is discussed. Key strategies for enhancing performance through structural modulation and surface modification are elucidated. This review provides theoretical guidance for future development and large-scale implementation of carbon-based materials in CCU.
Fabrication and Microwave Absorption Performance of FexOy/TiO2/C Composites Derived from Red Mud
Red mud, an industrial solid waste from alumina production, poses severe environmental challenges. This study presents a resource-efficient strategy to convert red mud into high-performance microwave absorbing materials. FexOy/TiO2/C composites were synthesized via a sol-gel method using starch as carbon source, followed by carbothermal reduction. The phase composition and microstructure were optimized by adjusting calcination temperature and raw material ratio. The optimal sample, RmCT-5.4-700, exhibited a minimum reflection loss (RLmin) of -30.2 dB at 14.0 GHz with an effective absorption bandwidth (EAB) of 5.3 GHz at a coating thickness of 2.0 mm. The superior absorption performance is attributed to the synergistic effects of dielectric components (TiO2, graphitized carbon) and magnetic components (Fe3O4/Fe). Carbothermal reduction introduces defects that induce dipole polarization, while the conductive network formed by graphitized carbon and Fe3O4/Fe particles enhances conductive loss. Heterogeneous interfaces between Fe3O4, Fe, TiO2, and the red mud matrix promote interfacial polarization. The magnetic loss of Fe3O4/Fe improves impedance matching, facilitating electromagnetic wave penetration and absorption. This work not only provides a novel route for red mud valorization but also contributes to the high-value utilization of solid wastes.
Damage Mechanism of High Chromia Refractory in the Slag Tapping Hole of Commercial Entrained-Flow Gasifiers
The service life of refractory bricks in the slag tapping hole of entrained-flow gasifiers is a critical bottleneck for long-term stable operation. This study investigated the damage mechanism of high chromia refractories in four commercial coal-water slurry gasifiers by analyzing gasification coal samples and corroded refractory bricks. Slag characteristics, including crystallization and viscosity-temperature behavior, were evaluated. Results revealed that low-viscosity slag induces more severe refractory damage. To mitigate slag crystallization risk, a safe slag tapping temperature range is recommended as tICT−t2.5 when tICT exceeds t25. Interior morphology of corroded bricks exhibited cracks, primarily attributed to molten slag penetration and subsequent reactions with refractory material. SEM-EDS analysis of slag-aggregate and slag-matrix interfaces identified reduction in Cr2O3 content as the earliest damage characteristic. XRD detected no zirconium-containing spinel in cracks, indicating that thermal expansion mismatch between newly formed phases and the refractory matrix drives crack propagation. A damage mechanism is proposed: initial Cr2O3 depletion compromises both matrix and aggregate, facilitating slag ingress and new phase formation, ultimately leading to structural failure. Early detection or prevention of Cr2O3 reduction is essential to prolong refractory service life.
Research advances in the pyrolysis recycling of waste wind turbine blades
The global energy landscape is undergoing a profound transformation, with wind energy gaining increasing prominence due to its clean and renewable nature. However, as installed wind power capacity expands, disposal of waste wind turbine blades (WWTB) has emerged as a significant challenge. These blades are predominantly composed of epoxy resin (EP) polymers, carbon fibers (CFs), and glass fibers (GFs). Improper disposal exacerbates environmental concerns and leads to loss of valuable resources, particularly carbon-based materials. Pyrolysis technology, a versatile and environmentally sustainable method for resource recovery, has garnered considerable attention for WWTB disposal. This work presents a comprehensive review of pyrolytic recycling of WWTB, focusing on principles and classifications of pyrolysis technology, key factors influencing the pyrolysis process, as well as pyrolysis methods, equipment, products, and their applications. Through in-depth analysis of current research, this review identifies critical unresolved issues and provides a forward-looking perspective on emerging research trends. The review highlights that pyrolysis can effectively recover glass fibers and carbon fibers with mechanical property retention depending on process conditions, and that catalytic pyrolysis can enhance the quality of recovered products. Economic analysis indicates that collaborative disposal methods can improve cost-effectiveness. Future research should focus on optimizing process parameters for large-scale industrial application and developing more efficient catalysts to improve product selectivity and fiber quality.
Citric Acid-Modified HUSY Zeolite Catalyzes Alkylation of Phenol with Cyclohexanol for High-Density Aviation Fuel Precursors
Lignin-derived oxygenated aromatics, particularly phenols and aromatic ethers, are promising feedstocks for synthesizing high-density, high-heat-sink aviation fuels via alkylation-hydrogenation processes. This study systematically evaluates the catalytic performance of various zeolites (Hβ, HZSM-5, MCM-41, and HUSY) in the alkylation of phenol with cyclohexanol. Characterization demonstrates that HUSY zeolite exhibits superior catalytic activity due to its favorable pore architecture and well-balanced acid site distribution, which synergistically facilitate molecular diffusion and catalytic transformations. To further enhance catalytic properties, HUSY was modified with citric acid at various concentrations and compared with NaOH and oxalic acid treatments. Results reveal that citric acid treatment preserves crystallinity while modulating acidity and pore structure. All modified zeolites enhance phenol alkylation activity. Notably, HUSY-0.5M, exhibiting the highest medium-strong acid to total acid ratio, achieves superior performance: 80.4% phenol conversion and 99.6% selectivity for alkylation products. The catalyst also shows high activity for various lignin-derived compounds (p-cresol, anisole, guaiacol), demonstrating broad applicability. This work provides a new strategy for valorizing lignin-derived phenols into high-value fuel precursors through alkylation.
Hydrogen Production and Structure Evolution Mechanism during Thermochemical Conversion of Microalgae Pellet in Molten Hydroxide Salts
This study investigates the thermochemical conversion behavior of microalgae pellets in a molten hydroxide salt (80% NaOH-20% Na2CO3) system and its influence on hydrogen production. By comparing temperature evolution, gas release characteristics, and structural evolution of pellets with and without molten salt, and integrating char alkalization experiments, the regulatory mechanism of molten salt on reaction pathways and hydrogen production was systematically analyzed. Results indicate that molten salt significantly enhances internal heat transfer efficiency, achieving a central heating rate of 177 °C/s, effectively alleviating thermal hysteresis. Concurrently, molten salt promotes pore development through penetration, erosion, and catalytic effects, resulting in a porosity increase of 53.2%–104.3% after 10 s of reaction. Conversion efficiency is markedly improved, with the dominant reaction pathway shifting to char alkalization after only 70 s. Furthermore, when heating rate is increased above 600 °C, hydrogen yield from char alkalization improves more significantly, primarily attributed to the synergistic promotion of molten salt catalysis and rapid heating on volatiles reforming. This study provides a theoretical foundation for understanding efficient hydrogen production from biomass in molten hydroxide salts.