Journal of Fuel Chemistry and Technology•2026•DOI: 10.1016/S1872-5813(26)60677-9
Mg-, Ca-, Sr-, and Ba-single-doped La2O3 as well as Mg-Ba co-doped La2O3 catalysts were synthesized via a hydrothermal method and evaluated for the oxidative coupling of methane (OCM). The experimental results revealed that the Mg-modified La2O3 catalyst activates O2 and CH4 effectively, yet achieves only moderate C2+ selectivity. Conversely, the Ba-modified analogue affords high C2+ selectivity, albeit at the expense of lower reaction activity. Notably, the Mg-Ba co-doped La2O3 catalyst strikes an effective balance between activity and selectivity, enhancing catalytic performance while maintaining a high C2+ selectivity. Specifically, at a Mg/Ba molar ratio of 1:1 and 700 °C, it achieved a CH4 conversion of 29.5%, a C2+ selectivity of 54.5% and a corresponding C2+ yield of 16.1%. The characterization results indicate that Mg and Ba co-doped La2O3 catalysts promote the formation of more superoxide (O2−) species on the catalyst surface, which in turn significantly enhances both the activity and selectivity of La2O3 catalysts. In situ DRIFTS revealed the presence of superoxide species on the surface of both Mg- and Ba-doped catalysts, with the co-doped system exhibiting a significantly more intense signal for the superoxide species. O2/H2-TPR studies revealed that Mg and Ba co-doped La2O3 catalysts exhibit superior O2 activation capabilities compared to those doped with Mg or Ba alone. CH4/O2 pulse experiments revealed that the co-doped catalysts facilitate faster establishment of oxygen adsorption equilibrium, thereby enhancing CH4 activation and the subsequent formation of C2 products. This work establishes that co-doping La2O3 with Mg and Ba represents an effective strategy for improving catalytic performance in OCM, primarily by modulating the generation and stabilization of key active oxygen species.
Journal of Fuel Chemistry and Technology•2026•DOI: 10.1016/S1872-5813(26)60743-8
Metal oxide catalysts have emerged as promising materials for CO2 cycloaddition reactions due to their tunable composition, facile separation, reusability, and low cost. However, systematic investigations remain limited, and a comprehensive understanding of reaction mechanisms is hindered by the lack of extensive, well-curated datasets. This study establishes a systematic dataset of 102 metal oxide catalysts, including layered double hydroxide (LDH) and ZnO, with variations in metal dopant type and ratio, defect characteristics, and crystal plane orientation. Using high-throughput first-principles calculations, we generated a multi-dimensional dataset containing elementary reaction energies, vibrational frequencies, Bader charges, and density of states. A rigorous two-tiered quality control protocol ensures data integrity. The dataset reveals structure-performance relationships linking catalyst structural features to electronic descriptors (e.g., Bader charge transfer, p-band centers of O atoms, d-band centers of metal atoms) and catalytic activity. This work provides a reliable foundation for exploring catalytic performance and reaction mechanisms, and demonstrates how high-throughput calculations can generate domain-specific, mechanistically explicit data. Future efforts will focus on developing feature extraction code for seamless integration with machine learning frameworks, and the dataset will be continuously enriched through experimental validation and remain openly accessible.
Journal of Fuel Chemistry and Technology•2026•DOI: 10.1016/S1872-5813(26)60688-3
Single-atom catalysts (SACs) exhibit near-100% atomic utilization, precisely tunable active sites, and superior catalytic performance, making them promising for ethane dehydrogenation (EDH). The nature of active metals, support properties, and coordination environments critically influence EDH performance. Graphene, with its excellent thermal stability and tunable coordination structure, serves as an ideal support. However, systematic understanding is lacking due to fragmented data. This work constructs a comprehensive database of heteroatom-doped graphene-supported SACs, encompassing five representative metal single atoms and 51 distinct coordination environments grouped into six major categories. High-throughput first-principles calculations yield multi-dimensional data including elementary reaction energies, vibrational frequencies, density of states, and Bader charges. A rigorous quality control system ensures reliability at both parameter-setting and computational result levels. The database provides complete raw calculation files, enabling in-depth analysis of catalytic performance, structure-performance relationships, and reaction mechanisms. Electronic structure analyses (DOS and Bader charge) elucidate the physical mechanisms underlying performance differences, establishing a structure-performance relationship characterized by 'dopant type → electronic state of active metal center → catalytic activity'. This database supports rational catalyst design and data-driven research paradigms, with future plans for feature extraction code and experimental validation.