Fuel Processing Technology最新文献

{"title":"Optimization of advanced biogas production via the DiCOM bioprocess utilizing the biogas test plant BTP2: Insights from multifactorial analysis","authors":"Mansuur Husein ,&nbsp;Liang Cheng ,&nbsp;Francis Kwaku Attiogbe ,&nbsp;Abdallah Abdelfattah ,&nbsp;Hany S. El-Mesery ,&nbsp;Emmanuel Nkudede","doi":"10.1016/j.fuproc.2025.108343","DOIUrl":"10.1016/j.fuproc.2025.108343","url":null,"abstract":"<div><div>This study introduces an innovative optimization of the DiCOM bioprocess, which integrates aerobic composting and anaerobic digestion, utilizing the Biogas Test Plant BTP2 configured as a continuous stirred-tank reactor (CSTR). The research seeks to enhance biogas production from sewage sludge by examining the effects of key operational parameters, including temperature, pH, inoculum-to-substrate ratio, and stirrer speed. This investigation is pioneering in its use of a DiCOM-CSTR configuration, distinguishing it from previous studies that focused on fixed-bed or sequential systems. This approach facilitates continuous operation and enhances process control. A multifactorial experimental design was employed, utilizing Box-Behnken Design (BBD) and Response Surface Methodology (RSM), along with Principal Component Analysis (PCA), to evaluate the combined impacts of critical parameters such as temperature, pH, inoculum-to-substrate ratio (ISR), and stirrer speed. Under optimized conditions, a thermophilic temperature of 65 °C, neutral pH (7.0–7.5), ISR of 0.63, and controlled stirring speed of 100 rpm contributed to achieving a methane yield of up to 64.2 % and hydrogen sulfide concentrations as low as 3.9 ppm. The results surpass previously reported values, confirming the effectiveness of the proposed configuration and methodological approach. The integrated PCA-RSM framework provided enhanced multivariate insight into parameter interactions and process dynamics. Future studies should deepen the understanding of microbial community dynamics, assess the long-term operational stability of the DiCOM process, and evaluate its adaptability across diverse organic waste streams. This study not only advances the design and optimization of DiCOM systems but also offers a scalable approach for sustainable energy recovery from organic waste.</div></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"278 ","pages":"Article 108343"},"PeriodicalIF":7.7,"publicationDate":"2025-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145227252","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermal evolution and hydrocarbon generation of organic matter in shales via sequential high-pressure hydrous pyrolysis: Implications for in-situ conversion of unconventional resource","authors":"Fengtian Bai ,&nbsp;Clement N. Uguna ,&nbsp;Will Meredith ,&nbsp;Colin E. Snape ,&nbsp;Christopher H. Vane ,&nbsp;Chenggong Sun","doi":"10.1016/j.fuproc.2025.108327","DOIUrl":"10.1016/j.fuproc.2025.108327","url":null,"abstract":"<div><div>Understanding kerogen transformation under geological conditions is critical for optimizing the in-situ conversion (ISC) process of organic-rich unconventional resources. Sequential high-pressure hydrous pyrolysis was employed to investigate the geological thermal evolution and hydrocarbon generation mechanisms of organic matter in immature Huadian (Type II₁ kerogen) and Fushun (Type I kerogen) shales. Experiments progressed through four thermal stages, that is Stage 1 (350 °C, 6 h), Stage 2 (350 °C, 24 h), Stage 3 (380 °C, 24 h), and Stage 4 (420 °C, 24 h), with comprehensive analysis of hydrocarbon products by gas-chromatography mass-spectrometry and solid residues by vitrinite reflectance (Ro) and Rock-Eval pyrolysis. The results revealed that the hydrocarbon-generation potential of these two shales declined sharply with a Ro of 0.78–1.23 %, correlating with peak oil generation. Type I kerogen (Fushun) exhibited higher reactivity, generating twice the cumulative oil yield (normalized by TOC) compared to Type II₁ (Huadian) and transitioning earlier to oil dominance. Biomarker evolution (OEP decline, sterane/hopane isomerization) in expelled oil and declining gas dryness index (C₁/ΣC₁–C₅) correlated strongly with the maturity of organic matter, enabling non-destructive ISC monitoring. Compared to typical temperatures used in ex-situ retorting (520 °C), the kerogen conversion was completed at lower temperatures of 350–420 °C in this study, validating prolonged heating as a viable low-energy ISC strategy. However, high-pressure conditions in geological formations may impede hydrocarbon expulsion efficiency, leading to the retention of viscous bitumen and thus necessitating engineered solutions for effective oil recovery. This research enriches the understanding of high-pressure pyrolysis mechanisms of immature/low-maturity unconventional resources and establishes a geochemical framework for optimizing ISC in recovering the oil from these source rocks, ultimately contributing to advancing sustainable exploitation of unconventional resources.</div></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"278 ","pages":"Article 108327"},"PeriodicalIF":7.7,"publicationDate":"2025-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145044874","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Profiling the trapped and deactivating species on HZSM-5 zeolite during 1-butene oligomerization","authors":"Sepideh Izaddoust ,&nbsp;Idoia Hita ,&nbsp;Timo Kekäläinen ,&nbsp;José Valecillos ,&nbsp;Janne Jänis ,&nbsp;Pedro Castaño ,&nbsp;Eva Epelde","doi":"10.1016/j.fuproc.2025.108297","DOIUrl":"10.1016/j.fuproc.2025.108297","url":null,"abstract":"<div><div>The transformation of 1-butene into valuable fuels using HZSM-5 zeolite catalysts is significantly hindered by deactivation caused by deposited species and coke formation. This work delves into the entrapment, formation, and growth of these species during 1-butene oligomerization at 275–325 °C, 1.5–40 bar, and space-times of 2–6 g_cat h mol_C⁻¹. We have employed an extensive characterization of the used catalysts, integrating conventional techniques with high-resolution mass spectrometry (Fourier Transform Ion Cyclotron Resonance Mass Spectrometry, FT-ICR MS). This advanced technique provides a detailed molecular-level analysis of these species. Our findings reveal that higher pressures promote oligomerization, resulting in an increased accumulation of trapped oligomer species. Conversely, higher temperatures facilitate the cracking of these oligomers into lighter fractions or their further conversion into coke molecules through condensation reactions. This dual behavior underscores the complex interplay between temperature and pressure in influencing the deactivation pathways. By understanding the overall reaction mechanism and the formation and growth patterns of trapped and deactivating species, we can develop strategies to mitigate catalyst deactivation, ultimately leading to more efficient industrial applications.</div></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"277 ","pages":"Article 108297"},"PeriodicalIF":7.7,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144739102","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nano-molecular response of bituminous coal to ScCO₂ at different stage: Experiments and ReaxFF-MD/DFT insights","authors":"Kui Dong ,&nbsp;Jianhua Xiang ,&nbsp;Shaoqi Kong ,&nbsp;Bingyi Jia ,&nbsp;Zhiyu Niu","doi":"10.1016/j.fuproc.2025.108305","DOIUrl":"10.1016/j.fuproc.2025.108305","url":null,"abstract":"<div><div>The interaction between supercritical CO₂ (ScCO₂) and coal alters the physicochemical properties of the coal in a staged manner. This study quantitatively investigates the nano-molecular structural response of bituminous to ScCO₂ exposure using a combination of experiments and ReaxFF-MD/DFT simulations. The results show that:In the swelling stage, the coal matrix expanded and early radical formation occurred, leading to a reduction in intramolecular pore volume from 0.0326 to 0.0318 cm³/g, while intermolecular pores increased from 0.0119 to 0.0145 cm³/g, Car-Car from 145 to 149, Cal-H from 103 to 92, weak van der Waals and hydrogen bonds were cleaved. In the dissolution stage, aliphatic chains degraded and oxygen-containing groups formed, intramolecular and intermolecular pores expanded to 0.0334 and 0.0165 cm³/g, respectively, increasing Car–Car bonds to 150, and Cal-H to 89, electron density recovered with the development of aromatic conjugation and polar groups In the rearrangement stage, radicals recombined into new aromatics, compressing intermolecular pores to 0.0160 cm³/g, while intramolecular pores increased to 0.0346 cm³/g, reducing Car–Car bonds to 142 and Cal-H to 84, electrostatic potential strengthened, indicating molecular stabilization.This work provides a novel, stage-specific, and quantitatively supported mechanism of bituminous evolution under ScCO₂ conditions, offering theoretical insight into molecular-scale optimization strategies for CO₂-ECBM.</div></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"277 ","pages":"Article 108305"},"PeriodicalIF":7.7,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144863901","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multi-hollow dielectric barrier discharge plasma: An energy-efficient strategy towards mild ammonia synthesis","authors":"Shanzhi Liu ,&nbsp;Jiabao Lv ,&nbsp;Zhikai Lang ,&nbsp;Xingqi Li ,&nbsp;Jianhua Yan ,&nbsp;Xiaodong Li ,&nbsp;Yaqi Peng ,&nbsp;Yunchao Li ,&nbsp;Dingkun Yuan ,&nbsp;Jian Wu ,&nbsp;Angjian Wu","doi":"10.1016/j.fuproc.2025.108292","DOIUrl":"10.1016/j.fuproc.2025.108292","url":null,"abstract":"<div><div>Renewable-driven non-thermal plasma (NTP) technology provides a potentially sustainable alternative for ammonia (NH₃) production. Nonetheless, energy efficiency remains a critical bottleneck in NTP reactors. Herein, we propose a multi-hollow dielectric barrier discharge (MDBD) plasma reactor to realize nitrogen hydrogenation towards ambient NH₃ synthesis, with the physicochemical characteristics systematically explored for the first time. Transient discharge dynamics were captured by electrical characterization, meanwhile the active intermediate species and the low-temperature properties of MDBD were unveiled by optical spectrum diagnosis. Effects of feed gas, flow rate and specific energy input (SEI) on reaction activity were investigated in terms of energy efficiency (EE) and energy consumption (EC). Notably, remarkable reaction efficacy was realized under low driving powers. For a fully-developed 'steady' discharge, an EE of 1.32 g/kWh and an EC of 46.44 MJ/mol could be attained at 3.20 W. Under a pulse-like fluctuating 'flicker' mode at merely 1.15 W, the EE and EC were improved to 1.78 g/kWh and 34.35 MJ/mol, respectively, further highlighting the energy-effectiveness of MDBD. This work provides a novel approach for energy-efficient, environmental-friendly and distributed NH₃ production.</div></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"277 ","pages":"Article 108292"},"PeriodicalIF":7.7,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144722792","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Catalytic conversion of eucalyptus pre-hydrolysis liquor-derived xylo-oligosaccharides to furfural using dual-acidic functionalized covalent organic frameworks","authors":"Peng Gan,&nbsp;Kai Zhang,&nbsp;Jingli Yang,&nbsp;Baobin Wang,&nbsp;Guihua Yang,&nbsp;Chengcheng Qiao,&nbsp;Lei Zhang,&nbsp;Jiachuan Chen","doi":"10.1016/j.fuproc.2025.108317","DOIUrl":"10.1016/j.fuproc.2025.108317","url":null,"abstract":"<div><div>The application of biorefinery technologies to convert xylo-oligosaccharide (XOS) from pulping process into biofuels or high-value chemicals holds significant potential for extending the value chain of the pulp and paper industry, while simultaneously promoting sustainability. In this study, a series of dual-acid functionalized covalent organic frameworks (COFs) were synthesized to catalyze the one-step liquid-phase conversion of XOS into furfural. The results indicated that TAPT-DHPA exhibited exceptional catalytic activity, achieving a furfural yield of 78.6 % at 180 °C for 3 h with 0.16 wt% catalyst. Furthermore, TAPT-DHPA demonstrated excellent stability, maintaining a furfural yield above 77 % after six reuse cycles. Bader charge analysis via VASP software revealed the presence of both Brønsted and Lewis acid active sites in TAPT-DHPA, arising from the ionization of hydrogen in phenolic hydroxyl groups and the strong electron-withdrawing nature of the triazine ring, respectively. These characteristics are key factors in TAPT-DHPA's superior catalytic performance. Density functional theory calculations confirmed that the most favorable pathway for furfural production involves a cyclic anhydride intermediate, with the rate-limiting step being the initial dehydration of D-xylose triggered by proton attack on the 2-OH group. The addition of TAPT-DHPA reduced the activation energy of this rate-limiting step by 54.43 %.</div></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"277 ","pages":"Article 108317"},"PeriodicalIF":7.7,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144911916","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of transition metal on the physical and hydrogen storage properties of the dynamically stable novel ARhH3 (A = Mg, Ca, and Sr) hydrides for solid-state hydrogen storage application: A DFT and AIMD study","authors":"Md. Rabbi Talukder ,&nbsp;Md Rasidul Islam","doi":"10.1016/j.fuproc.2025.108312","DOIUrl":"10.1016/j.fuproc.2025.108312","url":null,"abstract":"<div><div>A thorough examination of the physical and hydrogen storage properties of novel ARhH₃ (A = Mg, Ca, and Sr) hydrides employs first-principles Density Functional Theory. The mechanical, dynamic, thermodynamic, and phase stability of ARhH₃ hydrides were validated by assessing the Born stability criteria, phonon spectra, formation energies, and tolerance factors, respectively. Both the PBE and HSE06 functionals revealed that each of the entitled perovskites exhibits metallic character (<em>E</em>_g = 0 eV), showcasing remarkable conductivity that boosts charge transfer and facilitates the efficient (de)hydrogenation kinetics. Optical functions exhibited great potency in both the visible and UV spectra. The Cauchy pressure, Pugh's, and Poisson's ratios revealed the ductile nature of ARhH₃ perovskites. Furthermore, these perovskites exhibit excellent mechanical properties, including Young's modulus of 43.51–127.76 GPa, machinability index of 2.13–11.76, melting temperature of 1483.98–1684.06 K, sound velocity of 1945.51–3452.84 ms⁻¹, and notable anisotropic behavior. The thermal stability of these hydrides was confirmed by the thermodynamic evaluations and AIMD simulations. MgRhH₃, CaRhH_3, and SrRhH₃ demonstrated substantial gravimetric hydrogen storage capacities of 2.34, 2.07, and 1.56 wt%, as well as volumetric storage capacities of 117.65, 103.14, and 93.36 gH₂/L, respectively. Interestingly, the hydrogen desorption temperatures for MgRhH₃, CaRhH_3, and SrRhH₃ are recorded at 481 K, 531 K, and 493 K, respectively, enabling them to be highly suitable for practical solid-state hydrogen storage applications.</div></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"277 ","pages":"Article 108312"},"PeriodicalIF":7.7,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144887544","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hierarchical Mo/HTNU-9 boosts methane aromatization with mitigated carbon deposition","authors":"Jing Hu,&nbsp;Xiaodong Chen,&nbsp;Chunxue Yang,&nbsp;Jingjing Tian,&nbsp;Xin Kang,&nbsp;Xiaohui Wang,&nbsp;Jinglin Liu","doi":"10.1016/j.fuproc.2025.108323","DOIUrl":"10.1016/j.fuproc.2025.108323","url":null,"abstract":"<div><div>Methane dehydroaromatization (MDA) offers a promising route for converting methane into aromatics, yet rapid catalyst deactivation via coking remains a critical barrier. This study addresses this challenge through TPAOH-assisted hierarchical pore engineering of HTNU-9 zeolite. Controlled desilication (0.25 mol/L TPAOH, 24 h) generates micro-mesoporous Mo/HTNU-9-24 while retaining microporous integrity, achieving a 22 % increase in methane conversion (14.7 % vs. 11.4 % for pristine Mo/HTNU-9) at 700 °C. The hierarchical architecture enhances mass transfer and Mo dispersion via synergistic effects. Silanol-rich mesopore surfaces and mild alkalinity stabilize Mo species, selective removal of strong acid sites coupled with spatial confinement of mesopores mitigate coke accumulation. The optimized catalyst exhibits prolonged stability due to restricted Mo agglomeration and efficient carbon precursor diffusion. These findings establish a dual strategy (pore topology control and acid site modulation) to synchronize active center dynamics and coke resistance, advancing the rational design of hierarchical zeolites for industrial MDA applications.</div></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"277 ","pages":"Article 108323"},"PeriodicalIF":7.7,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144925661","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Leaching behavior of germanium from germanium-rich lignite: A further comprehension of its occurrence state","authors":"Zhiyuan Zhang ,&nbsp;Yanyan Xu ,&nbsp;Guixia Fan ,&nbsp;Yingrui Jin ,&nbsp;Daoguang Teng ,&nbsp;Guosheng Li ,&nbsp;Peng Li ,&nbsp;Yijun Cao","doi":"10.1016/j.fuproc.2025.108298","DOIUrl":"10.1016/j.fuproc.2025.108298","url":null,"abstract":"<div><div>Germanium, a critical metal used in many strategy fields, is widely acknowledged as organic affinity. Germanium is main occurred in the humus of lignite, but its exact occurrence state remains unclear. In this work, various methods were employed to leach germanium from lignite to reveal the germanium occurrence state. Germanium tends to accumulate in specific germanium-endowed structures, but most germanium is bound to and encapsulated in enwrapping structures such as humic acid. It could be extracted either by co-extraction with humic acid (<em>e.g.</em> ammonoxidation, alkaline leaching) or by dissociating the germanium-endowed structure (<em>e.g.</em> thionyl chloride leaching, acid demineralization, and hydrochloric acid leaching). In germanium-rich lignite, germanium was directly connected to oxygen and chelated by the phenolic hydroxyl in the ortho- in the form of a five-membered ring. Furthermore, germanium existed in the germanium-endowed structure in the form of a six-coordinated, deformed octahedron, externally encapsulated by interfering substances. Therefore, this study provides a theoretical basis for targeted extraction of germanium from germanium-rich lignite.</div></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"277 ","pages":"Article 108298"},"PeriodicalIF":7.7,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144739103","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular insights into the influence mechanism of carbon structure in iron coke after gasification on its combustion behavior and kinetics: Experiments, ReaxFF MD, and DFT","authors":"Jie Wang ,&nbsp;Wei Wang ,&nbsp;Xuheng Chen ,&nbsp;Bowen Chen ,&nbsp;Runsheng Xu","doi":"10.1016/j.fuproc.2025.108324","DOIUrl":"10.1016/j.fuproc.2025.108324","url":null,"abstract":"<div><div>Iron coke has attracted attention as a low-carbon ironmaking fuel due to its high reactivity and efficient resource utilization. However, the structural characteristics of iron coke after gasification and their effect mechanisms affecting subsequent combustion remain unclear. This study investigated the effects of gasification on the carbon structure of iron coke using XRD and Raman spectroscopy, and revealed the influence mechanism of carbon structure on combustion behavior and kinetics through combined thermogravimetric analysis, ReaxFF MD, and DFT calculations. The results demonstrate that the gasification reaction catalyzed by iron/iron oxides induces more defects in the carbon structure of iron coke. The higher the gasification degree of iron coke, the greater its following combustion reactivity. Increasing the heating rate in the non-isothermal combustion process can markedly enhance the combustion performance of iron coke. ReaxFF MD simulations reveal that oxygen radicals preferentially attack and react with vacancy defects in the carbon structure, which is the primary reason for the increased reactivity of defective structures. Due to the curling effect between carbon layers, the activation energy during combustion initially increases and then decreases with rising carbon conversion. DFT calculations indicate that vacancy defects in the carbon structure play a critical role in enhancing combustion behavior. On one hand, the increased defects provide more active sites, reducing the adsorption energy for O₂ molecules. On the other hand, the synergistic effect of van der Waals interactions and chemical bonds in defective carbon structures effectively reduces activation energy for the combustion reaction.</div></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"277 ","pages":"Article 108324"},"PeriodicalIF":7.7,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144931866","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}