Key Takeaways & Executive Findings
- •• • The dataset includes 14 transition-metal single-crystal surfaces, enabling cross-metal comparisons of CO desorption behavior and providing a benchmark for theoretical models. • • Normalization preserves essential spectral features such as peak shape, allowing deconvolution of complex TPD spectra from industrial catalysts. • • Experimental parameters, including heating rates, are documented, ensuring reproducibility and facilitating kinetic analysis. • • The standardized protocol for data collection and quality control transforms fragmented graphical data into complete digitized spectral profiles, shifting analysis from isolated peak temperatures to integrated spectral profiles.
Abstract
Temperature-programmed desorption (TPD) is a fundamental technique in surface science and heterogeneous catalysis for characterizing adsorption behavior and extracting key parameters such as adsorption energy. However, the majority of existing TPD data is accessible only in the form of published images, lacking structured and quantitative datasets, which constrains rigorous quantitative analysis and computational modeling. Using carbon monoxide (CO) as a widely adopted probe molecule, we constructed a curated and standardized dataset of CO-TPD spectra encompassing 14 transition-metal single-crystal surfaces, including copper (Cu) and ruthenium (Ru). By systematically extracting numerical data points from published spectra and applying normalization, essential spectral features such as peak shape are fully preserved. The dataset also documents relevant experimental parameters, including heating rates, and was developed using a standardized protocol for data collection and quality control. This resource serves as both a reference library to support the deconvolution of TPD spectra from complex catalysts and an experimental benchmark for calibrating parameters in theoretical models. By providing a reliable and accessible data function, this work advances the microscopic understanding and rational design of catalyst active centers.
1. Introduction
Temperature-programmed desorption (TPD) is a cornerstone technique in surface science and heterogeneous catalysis, providing direct access to adsorption energies, surface coverages, and reaction kinetics. However, the utility of TPD has been severely hampered by the lack of structured, quantitative datasets. Most published TPD data exist only as graphical images, which are not amenable to rigorous computational analysis or systematic comparison across studies. This fragmentation has stalled the development of predictive models and the rational design of catalysts, as researchers are forced to rely on qualitative interpretations or manually digitize spectra with inherent errors.
This work addresses this bottleneck by constructing a standardized dataset of CO-TPD spectra on 14 transition-metal single-crystal surfaces. By systematically extracting numerical data from published spectra and applying normalization, the dataset preserves essential spectral features while documenting experimental parameters such as heating rates. This resource provides a reliable reference library for deconvoluting TPD spectra from complex catalysts and serves as an experimental benchmark for calibrating theoretical models, thereby enabling a shift from isolated peak temperatures to integrated spectral profiles and advancing the microscopic understanding of catalytic active centers.
Loading authentic research manuscript (Pages 1–5)...
YANG Lin, WU Jianghong, WANG He (2026). A Standardized Dataset of CO-TPD Spectra on Transition-Metal Single-Crystal Surfaces. Journal of Fuel Chemistry and Technology. https://doi.org/10.1016/S1872-5813(26)60673-1
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
What is the scope of the dataset in terms of metal surfaces and experimental conditions?
The dataset encompasses 14 transition-metal single-crystal surfaces, including Cu and Ru. It documents experimental parameters such as heating rates, ensuring reproducibility and enabling kinetic analysis.
How does the normalization procedure preserve spectral features, and why is this important for deconvolution?
Normalization preserves essential spectral features such as peak shape, which is critical for deconvoluting TPD spectra from complex catalysts. This allows for accurate identification of adsorption states and extraction of kinetic parameters.
What is the intended use of this dataset for theoretical modeling?
The dataset serves as an experimental benchmark for calibrating parameters in theoretical models, such as adsorption energies and pre-exponential factors, thereby improving the predictive accuracy of computational simulations.
How does this dataset address the limitations of existing TPD data?
Existing TPD data are often available only as published images, lacking structured and quantitative information. This dataset provides digitized, normalized spectral profiles with documented experimental conditions, enabling rigorous quantitative analysis and cross-study comparisons.
What quality control measures were implemented during data collection?
A standardized protocol for data collection and quality control was developed, ensuring consistency in data extraction and normalization. This includes systematic extraction from published spectra and documentation of experimental parameters.
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.