The Effects of the Crystalline Phase of Zirconia on C–O Activation and C–C Coupling in Converting Syngas into Aromatics

Wang, Sheng; Fang, Yue; Huang, Zhen; Xu, Hui; Shen, Wei

doi:10.3390/catal10020262

Cited by 17 publications

(5 citation statements)

References 35 publications

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“…The graph datasets employed in this study are sourced from the Open Graph Benchmark (OGB) 1 , s detailed in Table II. These datasets include ogbl-ppa [26], ogbl-collab [27], and ogbl-ddi [28]. To maintain methodological consistency, we adhere to the default partitioning settings prescribed by OGB for splitting these diverse datasets, each characterized by its unique scale and complexity.…”

Section: B Datasetsmentioning

confidence: 99%

A Graph Attention Network-Based Link Prediction Method Using Link Value Estimation

Zhang,

Wu,

Zhu

et al. 2024

IEEE Access

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Link prediction in complex networks is a critical process aimed at uncovering hidden or potential connections among nodes. This technique is widely utilized in areas such as knowledge graphs. Current Graph Neural Networks (GNNs) often focus exclusively on determining whether nodes are connected or assessing the strength of these links by leveraging node attributes. They typically use network structure and attributes to develop node representations through neighborhood aggregation. However, these methods often overlook the intrinsic importance of the links themselves. This paper thoroughly examines the significance of link value based on network structure and introduces an innovative approach for estimating this value, and proposes a method that incorporates link value into both the formulation and training of a link prediction graph attention network. This integration not only boosts the accuracy of link predictions but also provides a theoretical basis for understanding the prediction results. We conducted extensive experiments in link prediction employing widely recognized benchmark datasets. The findings reveal that our proposed framework for link prediction exhibits commendable performance and generalization capabilities, and overall performance improved by an average of 1.2%, thereby establishing it as an effective baseline model.

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Section: B Datasetsmentioning

confidence: 99%

A Graph Attention Network-Based Link Prediction Method Using Link Value Estimation

Zhang,

Wu,

Zhu

et al. 2024

IEEE Access

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“…These findings play a pivotal role in determining the optimal reaction temperatures. In practice, under pressurized conditions, hydrocarbon synthesis through CO and CO 2 hydrogenation typically occurs below 400 • C [36,[41][42][43][44] and 350 • C [45][46][47], respectively. These results demonstrate that under appropriate reaction conditions, there exists the potential to directly synthesize SAF products that meet standard requirements through the hydrogenation of CO and CO 2 .…”

Section: δ𝐺 = δ𝐻 − 𝑇δ𝑆mentioning

confidence: 99%

Thermodynamic Insights into Sustainable Aviation Fuel Synthesis via CO/CO2 Hydrogenation

Liang,

Zhu,

Wang

et al. 2023

Catalysts

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The transformation of CO/CO2 hydrogenation into high-density sustainable aviation fuel (SAF) represents a promising pathway for carbon emission reduction in the aviation industry but also serves as a method for renewable energy assimilation. However, current hydrocarbon products synthesized through CO/CO2 often focus on various catalytic paths with high selectivity and high conversion rates rather than the synthesis of SAFs with complex components. This study undertakes a thermodynamic investigation into the direct or indirect synthesis of SAFs from CO/CO2 hydrogenation. By analyzing the synthesis of seven aviation fuels defined by the American Society for Testing and Materials (ASTM) D7566 standard, our study reveals a temperature-dependent reduction in the reaction driving force for all products. Specifically, for CO, ΔG transitions from approximately −88.6 J/(mol·K) at 50 °C to 26.7 J/(mol·K) at 500 °C, with the switch from negative to positive values occurring around 390 °C. Similarly, for CO2, ΔG values change from approximately −66.7 J/(mol·K) at 50 °C to 37.3 J/(mol·K) at 500 °C, with the transition point around 330 °C. The thermodynamic favorability for various hydrocarbon products synthesized is also examined, highlighting a transition at temperatures of around 250 °C, beyond which the thermodynamic drive for the synthesis of aromatic compounds increasingly surpasses that of cycloparaffin synthesis. Our findings also underscore that the products with a higher aromatic content yield a lower H2/CO2 ratio, thus reducing hydrogen consumption. The influence of cycloparaffin and aromatic proportions in the typical SAF products on the ΔG is also explored, revealing that an increase in cycloparaffin content in SAFs slightly elevates the ΔG, whereas an increase in aromatic content significantly reduces ΔG, thereby markedly enhancing the thermodynamic drive of the CO/CO2 hydrogenation reaction. These findings underscore the thermodynamic preference for synthesizing SAF with a higher proportion of aromatic compounds, shedding light on potential pathways for optimizing fuel synthesis to improve efficiency. Finally, the thermodynamic challenges and potential solutions involved in synthesizing SAFs via specific intermediate compounds are discussed, presenting opportunities for more strategic process schemes in industrial scenarios.

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“…As previously suggested, methanol and DME are major intermediates with Zn-doped ZrO 2 and are subsequently transformed on H-ZSM-5 into aromatics via olefins. [194][195][196] The easy propensity for coke formation has been a long-standing challenge with aromatisation over H-ZSM-5. The high selectivity and stability obtained with ZnO-ZrO 2 /H-ZSM-5 are attributed to the self-promotion mechanism of CO in the selective formation of aromatics.…”

Section: Methanol Synthesismentioning

confidence: 99%

Chemicals and Fuels from Biomass via Fischer–Tropsch Synthesis: A Route to Sustainability

2022

Focus on Catalysts

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The Effects of the Crystalline Phase of Zirconia on C–O Activation and C–C Coupling in Converting Syngas into Aromatics

Cited by 17 publications

References 35 publications

A Graph Attention Network-Based Link Prediction Method Using Link Value Estimation

A Graph Attention Network-Based Link Prediction Method Using Link Value Estimation

Thermodynamic Insights into Sustainable Aviation Fuel Synthesis via CO/CO2 Hydrogenation

Chemicals and Fuels from Biomass via Fischer–Tropsch Synthesis: A Route to Sustainability

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