Pub Date : 2025-04-22DOI: 10.1016/j.fuel.2025.135435
Zhendong Yao , Wenqing Li , Xuepeng Liu , Jianbo Chen , Chao Li , Yican Chu , Jinlong Cui , Leichao Meng , Yongfu Cui , Meiqiang Fan
Hydrolytic hydrogen production materials, particularly MgH2, have garnered extensive attention for their high hydrogen storage capacity and environmental benefits. Highly active MgH2 has better hydrolysis properties, but is also more prone to oxidative deactivation during storage, which has a great impact on its practical application. To address this contradiction between hydrolysis activity and storage stability, we developed a polymer coated cream-type MgH2. The novel designed MgH2 cream maintains air stability while enabling controllable hydrolysis upon mixing with polyethylene glycol, achieving a final hydrogen yield of 1440 mL/g, with only an 8.2% reduction after 12 h of air exposure. Furthermore, the MgH2 cream simplifies storage, enhances safety, and supports diverse applications, which provides a practical and innovative pathway for advancing hydrolytic hydrogen production technologies.
{"title":"Spear and shield in the design of cream-type MgH2 for hydrolytic hydrogen production","authors":"Zhendong Yao , Wenqing Li , Xuepeng Liu , Jianbo Chen , Chao Li , Yican Chu , Jinlong Cui , Leichao Meng , Yongfu Cui , Meiqiang Fan","doi":"10.1016/j.fuel.2025.135435","DOIUrl":"10.1016/j.fuel.2025.135435","url":null,"abstract":"<div><div>Hydrolytic hydrogen production materials, particularly MgH<sub>2</sub>, have garnered extensive attention for their high hydrogen storage capacity and environmental benefits. Highly active MgH<sub>2</sub> has better hydrolysis properties, but is also more prone to oxidative deactivation during storage, which has a great impact on its practical application. To address this contradiction between hydrolysis activity and storage stability, we developed a polymer coated cream-type MgH<sub>2</sub>. The novel designed MgH<sub>2</sub> cream maintains air stability while enabling controllable hydrolysis upon mixing with polyethylene glycol, achieving a final hydrogen yield of 1440 mL/g, with only an 8.2% reduction after 12 h of air exposure. Furthermore, the MgH<sub>2</sub> cream simplifies storage, enhances safety, and supports diverse applications, which provides a practical and innovative pathway for advancing hydrolytic hydrogen production technologies.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135435"},"PeriodicalIF":6.7,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858742","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-22DOI: 10.1016/j.fuel.2025.135400
Yin Yu , Jun Jiang , Xiu-Min Liu , Qi-Ying Xia , Xue-Hai Ju
Ammonia borane (AB) is known for its high hydrogen storage density. This study aims to investigate the effects of CO2 atmosphere and electric field (EF) on the mechanism of hydrogen production from AB pyrolysis. The variations of the main products, chemical bonds and the detailed decomposition pathways of AB were obtained from the reactive force field molecular dynamics (ReaxFF-MD) simulations. First, under no EF, the H2 yield in S3 system (AB/CO2 molar ratio of 2.89) is higher than that of other systems. Comparing different EF conditions, it is found that S3 system has the highest yield of H2 and H2O when the EF frequency (νEF) is 0.005 fs−1. The high-frequency EF increases the reaction rate while reducing the formation of the by-product NH3. The initial decomposition of AB is dominated by the cleavage of BH and NH bonds, as well as more intermolecular H transfer. The high-frequency EF significantly enhanced the activation of AB and promoted the pyrolysis dehydrogenation of AB·NH3BH3 → H2 + NH2BH2 is the dominant pathway. When the value of νEF exceeds 0.001 fs−1, the proportion of this pathway gradually decreases with increasing νEF. The main reaction pathway of CO2 is hydrogenation to generate CO2H fragments. The apparent activation energy of S3 system in the presence of optimal CO2 ratio and EF is 53.9 kJ/mol, which is lower than 80.0 kJ/mol of S1 (without CO2 and EF) and 68.6 kJ/mol of S3 (with CO2 but without EF). The coupling effect of CO2 and high-frequency alternating EF significantly reduces the reaction energy barrier of AB pyrolysis dehydrogenation. By leveraging the combined effects of CO2 and EF, both the yield and quality of H2 are improved. This approach not only achieves efficient hydrogen conversion but also contributes to carbon neutrality.
{"title":"Molecular dynamics simulations of hydrogen production from ammonia borane: Dual promotion by CO2 and alternating electric field","authors":"Yin Yu , Jun Jiang , Xiu-Min Liu , Qi-Ying Xia , Xue-Hai Ju","doi":"10.1016/j.fuel.2025.135400","DOIUrl":"10.1016/j.fuel.2025.135400","url":null,"abstract":"<div><div>Ammonia borane (AB) is known for its high hydrogen storage density. This study aims to investigate the effects of CO<sub>2</sub> atmosphere and electric field (EF) on the mechanism of hydrogen production from AB pyrolysis. The variations of the main products, chemical bonds and the detailed decomposition pathways of AB were obtained from the reactive force field molecular dynamics (ReaxFF-MD) simulations. First, under no EF, the H<sub>2</sub> yield in <strong>S3</strong> system (AB/CO<sub>2</sub> molar ratio of 2.89) is higher than that of other systems. Comparing different EF conditions, it is found that <strong>S3</strong> system has the highest yield of H<sub>2</sub> and H<sub>2</sub>O when the EF frequency (ν<sub>EF</sub>) is 0.005 fs<sup>−1</sup>. The high-frequency EF increases the reaction rate while reducing the formation of the by-product NH<sub>3</sub>. The initial decomposition of AB is dominated by the cleavage of B<img>H and N<img>H bonds, as well as more intermolecular H transfer. The high-frequency EF significantly enhanced the activation of AB and promoted the pyrolysis dehydrogenation of AB·NH<sub>3</sub>BH<sub>3</sub> → H<sub>2</sub> + NH<sub>2</sub>BH<sub>2</sub> is the dominant pathway. When the value of ν<sub>EF</sub> exceeds 0.001 fs<sup>−1</sup>, the proportion of this pathway gradually decreases with increasing ν<sub>EF</sub>. The main reaction pathway of CO<sub>2</sub> is hydrogenation to generate CO<sub>2</sub>H fragments. The apparent activation energy of <strong>S3</strong> system in the presence of optimal CO<sub>2</sub> ratio and EF is 53.9 kJ/mol, which is lower than 80.0 kJ/mol of <strong>S1</strong> (without CO<sub>2</sub> and EF) and 68.6 kJ/mol of <strong>S3</strong> (with CO<sub>2</sub> but without EF). The coupling effect of CO<sub>2</sub> and high-frequency alternating EF significantly reduces the reaction energy barrier of AB pyrolysis dehydrogenation. By leveraging the combined effects of CO<sub>2</sub> and EF, both the yield and quality of H<sub>2</sub> are improved. This approach not only achieves efficient hydrogen conversion but also contributes to carbon neutrality.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135400"},"PeriodicalIF":6.7,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-22DOI: 10.1016/j.fuel.2025.135427
Ali Talebi, Ghasem Barati Darband
The hydrogen evolution reaction (HER) is an essential electrochemical process, integral to hydrogen production via water splitting, and a clean and sustainable energy source. The efficiency of HER is fundamentally dependent on the electrocatalyst’s performance, particularly for its intrinsic activity and long-term stability. In this study, nickel–manganese–phosphide (Ni-Mn-P) nanosheets were synthesized on nickel foam (NF) substrates through a one-step electrodeposition method using the galvanostatic technique at various current densities. The electrocatalytic behavior of these materials for HER was systematically evaluated using linear sweep voltammetry (LSV), cyclic voltammetry (CV), Tafel analysis, electrochemical impedance spectroscopy (EIS), dynamic specific resistance testing, and stability measurements. The results indicated that the sample synthesized at a current density of 1 A/cm2 exhibited superior electrocatalytic activity, achieving an overpotential of 79 mV vs. the reversible hydrogen electrode (RHE) to reach a current density of 10 mA.cm−2. Additionally, the optimized sample displayed the lowest Tafel slope and minimal charge transfer resistance (Rct), as confirmed by Tafel and EIS analyses. This study demonstrates an efficient electrochemical synthesis approach for producing highly active and stable electrocatalysts, significantly improving the efficiency of hydrogen generation.
{"title":"Ultra-fast one-step electrochemical synthesize of Ni-Mn-P as an active and stable electrocatalyst for green hydrogen production","authors":"Ali Talebi, Ghasem Barati Darband","doi":"10.1016/j.fuel.2025.135427","DOIUrl":"10.1016/j.fuel.2025.135427","url":null,"abstract":"<div><div>The hydrogen evolution reaction (HER) is an essential electrochemical process, integral to hydrogen production via water splitting, and a clean and sustainable energy source. The efficiency of HER is fundamentally dependent on the electrocatalyst’s performance, particularly for its intrinsic activity and long-term stability. In this study, nickel–manganese–phosphide (Ni-Mn-P) nanosheets were synthesized on nickel foam (NF) substrates through a one-step electrodeposition method using the galvanostatic technique at various current densities. The electrocatalytic behavior of these materials for HER was systematically evaluated using linear sweep voltammetry (LSV), cyclic voltammetry (CV), Tafel analysis, electrochemical impedance spectroscopy (EIS), dynamic specific resistance testing, and stability measurements. The results indicated that the sample synthesized at a current density of 1 A/cm2 exhibited superior electrocatalytic activity, achieving an overpotential of 79 mV vs. the reversible hydrogen electrode (RHE) to reach a current density of 10 mA.cm<sup>−2</sup>. Additionally, the optimized sample displayed the lowest Tafel slope and minimal charge transfer resistance (R<sub>ct</sub>), as confirmed by Tafel and EIS analyses. This study demonstrates an efficient electrochemical synthesis approach for producing highly active and stable electrocatalysts, significantly improving the efficiency of hydrogen generation.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135427"},"PeriodicalIF":6.7,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854778","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This paper proposes an innovative double-layer reactor that decouples volatile-char interactions into distinct primary and secondary interactions, allowing for a systematic investigation of their respective effects on the pyrolysis behavior of poplar wood (PW) and the characteristics of the resulting products. Following primary interactions, a significant enhancement in bio-oil yield was observed, reaching 57.92 wt%, with anhydrosugars accounting for 13.27 % of the bio-oil composition. Concurrently, the non-condensable gas composition exhibited substantial concentrations of CO and CH4, constituting 29.05 % and 12.26 % of the gaseous products, respectively. Through controlled secondary interactions, the content of phenols and other aromatics in bio-oil ultimately reached 55.08 %. Simultaneously, the added activated carbon in interlayer demonstrated significant compositional modifications that the volatile content increased from 3.78 to 9.77 wt%, accompanied by a corresponding reduction in oxygen content to 5.73 wt%. The pore structure of activated carbon was also altered after secondary interactions. The innovative double-layer reactor enables precise control over pyrolysis product distribution and quality through its two-stage volatile-char interaction mechanism, establishing a technologically viable pathway for industrial-scale valorization of waste biomass.
{"title":"Volatile-char interactions during biomass pyrolysis: Effect of decoupled primary and secondary interactions on product control","authors":"Anjiang Gao, Hekuan Fu, Weiwei Wu, Shihao Lv, Wenran Gao, Nanfeng Zhu, Yong Huang, Félix Mérimé Bkangmo Kontchouo, Shu Zhang","doi":"10.1016/j.fuel.2025.135410","DOIUrl":"10.1016/j.fuel.2025.135410","url":null,"abstract":"<div><div>This paper proposes an innovative double-layer reactor that decouples volatile-char interactions into distinct primary and secondary interactions, allowing for a systematic investigation of their respective effects on the pyrolysis behavior of poplar wood (PW) and the characteristics of the resulting products. Following primary interactions, a significant enhancement in bio-oil yield was observed, reaching 57.92 wt%, with anhydrosugars accounting for 13.27 % of the bio-oil composition. Concurrently, the non-condensable gas composition exhibited substantial concentrations of CO and CH<sub>4</sub>, constituting 29.05 % and 12.26 % of the gaseous products, respectively. Through controlled secondary interactions, the content of phenols and other aromatics in bio-oil ultimately reached 55.08 %. Simultaneously, the added activated carbon in interlayer demonstrated significant compositional modifications that the volatile content increased from 3.78 to 9.77 wt%, accompanied by a corresponding reduction in oxygen content to 5.73 wt%. The pore structure of activated carbon was also altered after secondary interactions. The innovative double-layer reactor enables precise control over pyrolysis product distribution and quality through its two-stage volatile-char interaction mechanism, establishing a technologically viable pathway for industrial-scale valorization of waste biomass.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135410"},"PeriodicalIF":6.7,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858744","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-22DOI: 10.1016/j.fuel.2025.135454
Jiale Ren , Qianfei Ma , Xiaofeng Sun , Jinyuan Ma , Guorong Liu , Hua Yang
Photocatalytic reduction of CO2 into renewable fuels has been received as one of the most promising technologies to alleviate the problems of greenhouse effect and energy crisis; however, achieving the efficient conversion of CO2 selectively into a single product remains a significant challenge. In this study, we report that In3+-doping and oxygen vacancies co-engineer the active sites of the Bi2WO6 (BWO) photocatalyst to achieve efficient photoreduction of CO2 selectively into CO. Novel In3+-doped BWO hollow nanospheres with abundant oxygen vacancies have been hydrothermally prepared by using ethylene glycol (EG) as the solvent. Comprehensive experimental and theoretical studies demonstrate that the In3+ doping and oxygen vacancies synergistically lead to the formation of coordination-unsaturated Bi active sites, enhance the CO2 adsorption on the photocatalyst, promote the electron transfer from the photocatalyst to CO2, and lower the energy barriers of CO2 photoreduction; moreover, mixed defect states are introduced within the bandgap, which expand the light absorption range, promote the separation of photocarriers and prolong their lifetime. These factors collectively endow the photocatalyst with excellent CO2 photoreduction performance. The optimal In0.075BWO-EG results in the CO yield rate as high as 95.6 μmol g−1h−1 with 99.7 % selectivity, which is superior to that of other reported BWO-based photocatalysts. This research offers an important strategy and understanding for improving the CO2 photoreduction performance of photocatalysts.
{"title":"In3+-doping and oxygen vacancies co-engineering active sites of Bi2WO6 hollow nanospheres to achieve efficient photoreduction of CO2 to CO with nearly 100 % selectivity","authors":"Jiale Ren , Qianfei Ma , Xiaofeng Sun , Jinyuan Ma , Guorong Liu , Hua Yang","doi":"10.1016/j.fuel.2025.135454","DOIUrl":"10.1016/j.fuel.2025.135454","url":null,"abstract":"<div><div>Photocatalytic reduction of CO<sub>2</sub> into renewable fuels has been received as one of the most promising technologies to alleviate the problems of greenhouse effect and energy crisis; however, achieving the efficient conversion of CO<sub>2</sub> selectively into a single product remains a significant challenge. In this study, we report that In<sup>3+</sup>-doping and oxygen vacancies co-engineer the active sites of the Bi<sub>2</sub>WO<sub>6</sub> (BWO) photocatalyst to achieve efficient photoreduction of CO<sub>2</sub> selectively into CO. Novel In<sup>3+</sup>-doped BWO hollow nanospheres with abundant oxygen vacancies have been hydrothermally prepared by using ethylene glycol (EG) as the solvent. Comprehensive experimental and theoretical studies demonstrate that the In<sup>3+</sup> doping and oxygen vacancies synergistically lead to the formation of coordination-unsaturated Bi active sites, enhance the CO<sub>2</sub> adsorption on the photocatalyst, promote the electron transfer from the photocatalyst to CO<sub>2</sub>, and lower the energy barriers of CO<sub>2</sub> photoreduction; moreover, mixed defect states are introduced within the bandgap, which expand the light absorption range, promote the separation of photocarriers and prolong their lifetime. These factors collectively endow the photocatalyst with excellent CO<sub>2</sub> photoreduction performance. The optimal In<sub>0.075</sub>BWO-EG results in the CO yield rate as high as 95.6 μmol g<sup>−1</sup>h<sup>−1</sup> with 99.7 % selectivity, which is superior to that of other reported BWO-based photocatalysts. This research offers an important strategy and understanding for improving the CO<sub>2</sub> photoreduction performance of photocatalysts.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135454"},"PeriodicalIF":6.7,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854781","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-22DOI: 10.1016/j.fuel.2025.135443
Bei Zhang , Huan He , Qian Zhang , Xiuxiang Tao , Fengjuan Lan , Han Zhao , Linyong Chen , Hengxing Ren , Yanfei Zhang , Hongguang Guo , Fang-Jing Liu , Asif Jamal , Muhammad Ishtiaq Ali , Rizwan Haider , P. Gopinathan , Michael Urynowicz , Zaixing Huang
Coal can be used to produce methane under anaerobic conditions through the action of microorganisms. A variety of environmental factors, including minerals, pH, and temperature, influence this process. The effect of a common carbonate mineral in coal, i.e., calcite, on the biogenic gas production was examined in this work. Biomimetic gas production was conducted by calcite amendments at various concentrations to an anaerobic fermentation system containing a high-volatile bituminous coal from Daliuta Coal Mine, Shaanxi, China. Changes in CH4 content, total volatile fatty acid (VFA) concentrations, coenzyme F420 activity, coal surface functional groups, and microbial community structure were analyzed. The results demonstrated that calcite addition promoted gas production, with the highest yield of 78.44 μmol CH4/g coal observed at a 4 % amendment. Calcite concentrations below 8 % effectively enhance the utilization of substrates such as acetic acid by methanogens, while 2 % and 4 % calcite addition significantly increased the activity of coenzyme F420. Functional groups on the coal surface, such as –OH, –NH- and –NH2, were utilized by microorganisms, which all contributed to methane generation. In terms of microbial communities, calcite addition increased the abundance of Firmicutes in the bacterial phylum and Halobacter in the archaeal phylum. At the genus level, Paraclostridium and Proteiniphilum were most abundant, suggesting their roles in the acid-producing stage and the subsequent conversion of fatty acids to methane. Based on these findings, we developed a regulatory model for methanogenic metabolism and microbial community dynamics, incorporating four regulatable points. In summary, the findings demonstrate that calcite addition at specific concentrations enhances the production of biogenic CBM through mechanisms involving microbial metabolism, community shifts, and substrate utilization.
{"title":"Effects of calcite on biogenic methane production and microbial community structure in coal","authors":"Bei Zhang , Huan He , Qian Zhang , Xiuxiang Tao , Fengjuan Lan , Han Zhao , Linyong Chen , Hengxing Ren , Yanfei Zhang , Hongguang Guo , Fang-Jing Liu , Asif Jamal , Muhammad Ishtiaq Ali , Rizwan Haider , P. Gopinathan , Michael Urynowicz , Zaixing Huang","doi":"10.1016/j.fuel.2025.135443","DOIUrl":"10.1016/j.fuel.2025.135443","url":null,"abstract":"<div><div>Coal can be used to produce methane under anaerobic conditions through the action of microorganisms. A variety of environmental factors, including minerals, pH, and temperature, influence this process. The effect of a common carbonate mineral in coal, i.e., calcite, on the biogenic gas production was examined in this work. Biomimetic gas production was conducted by calcite amendments at various concentrations to an anaerobic fermentation system containing a high-volatile bituminous coal from Daliuta Coal Mine, Shaanxi, China. Changes in CH<sub>4</sub> content, total volatile fatty acid (VFA) concentrations, coenzyme F<sub>420</sub> activity, coal surface functional groups, and microbial community structure were analyzed. The results demonstrated that calcite addition promoted gas production, with the highest yield of 78.44 μmol CH<sub>4</sub>/g coal observed at a 4 % amendment. Calcite concentrations below 8 % effectively enhance the utilization of substrates such as acetic acid by methanogens, while 2 % and 4 % calcite addition significantly increased the activity of coenzyme F<sub>420</sub>. Functional groups on the coal surface, such as –OH, –NH- and –NH<sub>2</sub>, were utilized by microorganisms, which all contributed to methane generation. In terms of microbial communities, calcite addition increased the abundance of Firmicutes in the bacterial phylum and Halobacter in the archaeal phylum. At the genus level, <em>Paraclostridium</em> and <em>Proteiniphilum</em> were most abundant, suggesting their roles in the acid-producing stage and the subsequent conversion of fatty acids to methane. Based on these findings, we developed a regulatory model for methanogenic metabolism and microbial community dynamics, incorporating four regulatable points. In summary, the findings demonstrate that calcite addition at specific concentrations enhances the production of biogenic CBM through mechanisms involving microbial metabolism, community shifts, and substrate utilization.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135443"},"PeriodicalIF":6.7,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-21DOI: 10.1016/j.fuel.2025.135300
Jianguang Wei , Qiuyu Lu , Ao Zhang , Zhejun Pan , Guo Li , Chao Tang , Ping Fu , Haoran Cheng , Ying Yang
At present, there is a lack of comparative studies between quantitative method and nuclear magnetic resonance method, and a systematic study on the mechanism of CO2 under different types of shale pore structure conditions. In this paper, the quantitative method and nuclear magnetic resonance method are used to study the mechanism of CO2/external fluid interaction in shale oil reservoirs, and the main parameter changes such as shale porosity after CO2/external fluid interaction are analyzed. Then, X-ray diffractometer is used to conduct mineral and clay mineral composition testing of shale whole rock before and after the action of CO2/external fluid, and the changes in microscale minerals of shale is analyzed. Results show that: (a) for laminated shale, supercritical CO2 and CO2 + slick water mainly improve the pore structure of microscale pores. (b) Supercritical CO2 and supercritical CO2 + slick water generally have an improvement effect on the pores of shale with well-developed bedding planes.(c) There was no significant change in shale mineral composition (<±2 %) after the separate action of supercritical CO2 and slick water.
{"title":"Experimental study on the mechanism of CO2/external fluid interaction in shale pore structure","authors":"Jianguang Wei , Qiuyu Lu , Ao Zhang , Zhejun Pan , Guo Li , Chao Tang , Ping Fu , Haoran Cheng , Ying Yang","doi":"10.1016/j.fuel.2025.135300","DOIUrl":"10.1016/j.fuel.2025.135300","url":null,"abstract":"<div><div>At present, there is a lack of comparative studies between quantitative method and nuclear magnetic resonance method, and a systematic study on the mechanism of CO<sub>2</sub> under different types of shale pore structure conditions. In this paper, the quantitative method and nuclear magnetic resonance method are used to study the mechanism of CO<sub>2</sub>/external fluid interaction in shale oil reservoirs, and the main parameter changes such as shale porosity after CO<sub>2</sub>/external fluid interaction are analyzed. Then, X-ray diffractometer is used to conduct mineral and clay mineral composition testing of shale whole rock before and after the action of CO<sub>2</sub>/external fluid, and the changes in microscale minerals of shale is analyzed. Results show that: (a) for laminated shale, supercritical CO<sub>2</sub> and CO<sub>2</sub> + slick water mainly improve the pore structure of microscale pores. (b) Supercritical CO<sub>2</sub> and supercritical CO<sub>2</sub> + slick water generally have an improvement effect on the pores of shale with well-developed bedding planes.(c) There was no significant change in shale mineral composition (<±2 %) after the separate action of supercritical CO<sub>2</sub> and slick water.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135300"},"PeriodicalIF":6.7,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854776","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-21DOI: 10.1016/j.fuel.2025.135294
Mohammad Shamsi , Jafar Towfighi Darian , Morteza Afkhamipour
This study explores a modeling-optimization approach for CO2 capture using polyamine, diethylenetriamine (DETA), in a rotating packed bed. The developed model is based on a rate-based approach and the Deshmukh-Mather model as the thermodynamic framework, which is incorporated into the rate-based model. Various mass transfer correlations are employed to conduct a sensitivity analysis based on an orthogonal array design. The model outcomes were validated by comparing them with experimental data from the literature. All profiles along the radial direction were predicted, including gas and liquid concentrations (both molecular and ionic species), gas and liquid flow rates, temperatures, and pressure. The impact of RPM on CO2 capture level was examined under different amine concentrations, amine temperatures, amine and gas flow rates, and pressure. Additionally, the effect of RPM on liquid hold-up was analyzed. The findings indicate that the rate-based model accurately predicts the experimental data, with an AARD of 3.015%. Furthermore, the most suitable correlations for mass transfer coefficients in the gas and liquid phases, as well as the effective surface area, were identified using sensitivity analysis to evaluate CO2 absorption by the DETA solution in an RPB. Finally, the OAD method was employed for statistical optimization and ranking of key operating parameters that simultaneously influence CO2 capture performance. The RPB absorber was optimized based on three factors: rotational speed, lean amine temperature, and flow rate. The rate-based model was employed to predict the response values (CO2 capture level) in the OAD method. The OAD outcomes reveal that rotational speed and solvent temperature have the greatest impact on CO2 capture level, respectively. Furthermore, a comparative analysis demonstrates that the RPB exhibits superior mass transfer performance under identical operating conditions compared to a conventional packed column with Dixon ring packing.
{"title":"Process modeling and sensitivity analysis of intensified post-combustion CO2 capture process by polyamine solution in a rotating packed bed","authors":"Mohammad Shamsi , Jafar Towfighi Darian , Morteza Afkhamipour","doi":"10.1016/j.fuel.2025.135294","DOIUrl":"10.1016/j.fuel.2025.135294","url":null,"abstract":"<div><div>This study explores a modeling-optimization approach for CO<sub>2</sub> capture using polyamine, diethylenetriamine (DETA), in a rotating packed bed. The developed model is based on a rate-based approach and the Deshmukh-Mather model as the thermodynamic framework, which is incorporated into the rate-based model. Various mass transfer correlations are employed to conduct a sensitivity analysis based on an orthogonal array design. The model outcomes were validated by comparing them with experimental data from the literature. All profiles along the radial direction were predicted, including gas and liquid concentrations (both molecular and ionic species), gas and liquid flow rates, temperatures, and pressure. The impact of RPM on CO<sub>2</sub> capture level was examined under different amine concentrations, amine temperatures, amine and gas flow rates, and pressure. Additionally, the effect of RPM on liquid hold-up was analyzed. The findings indicate that the rate-based model accurately predicts the experimental data, with an AARD of 3.015%. Furthermore, the most suitable correlations for mass transfer coefficients in the gas and liquid phases, as well as the effective surface area, were identified using sensitivity analysis to evaluate CO<sub>2</sub> absorption by the DETA solution in an RPB. Finally, the OAD method was employed for statistical optimization and ranking of key operating parameters that simultaneously influence CO<sub>2</sub> capture performance. The RPB absorber was optimized based on three factors: rotational speed, lean amine temperature, and flow rate. The rate-based model was employed to predict the response values (CO<sub>2</sub> capture level) in the OAD method. The OAD outcomes reveal that rotational speed and solvent temperature have the greatest impact on CO<sub>2</sub> capture level, respectively. Furthermore, a comparative analysis demonstrates that the RPB exhibits superior mass transfer performance under identical operating conditions compared to a conventional packed column with Dixon ring packing.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135294"},"PeriodicalIF":6.7,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143851532","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-21DOI: 10.1016/j.fuel.2025.135421
Kuan Cao , Xiaoshu Ding , Kangyu Han, Dongsheng Zhang, Aizhong Jia, Peng Zhai, Yunhan Bai, Yao Lu, Yanji Wang
The high cost and potential hazards associated with hydrogen storage and transportation pose notable barriers to the industrial application of the CO2 methanation. Herein, a new reaction pathway is proposed using the liquid organic hydrogen carrier Methylcyclohexane (MCH) as a hydrogen source to couple the endothermic MCH de-hydrogenation reaction with the exothermic CO2 methanation reaction, which is achieved using NiPt-modified layered double hydroxide-derived catalysts NixPt/Mg-Al-O. The activity results indicate that the coupling reaction overcomes the thermodynamic limitations of traditional CO2 methanation by coupling the endothermic and exothermic processes. CO2 conversion reaches 91 % at 450 °C. The addition of Pt induces the formation of the Niδ+-Ptδ− structure and creates more defect sites, which are considered critical factors influencing the activity and mechanism of the coupled reaction. The electron transfer within the NiPt alloy enhances the de-hydrogenation rate of MCH and improves the adsorption capacity for CO* intermediate species. In addition, more defect sites facilitate the adsorption of CO2 onto the support and prevent its competitive adsorption with that of MCH onto metal sites. Furthermore, the hydrogen spillover effect on NixPt/Mg-Al-O catalysts enables H* species to rapidly react with CO2 adsorbed onto the support to produce CH4. In situ diffuse reflectance infrared Fourier transform spectroscopy studies reveal that the coexistence of the CO* and HCOO* routes on Ni60Pt/Mg-Al-O catalysts may potentially facilitate the induced efficient catalytic conversion in the coupled reaction.
{"title":"Pt-induced, efficient methylcyclohexane de-hydrogenation-CO2 hydrogenation coupling reaction over NixPt/Mg-Al-O for CO2 methanation","authors":"Kuan Cao , Xiaoshu Ding , Kangyu Han, Dongsheng Zhang, Aizhong Jia, Peng Zhai, Yunhan Bai, Yao Lu, Yanji Wang","doi":"10.1016/j.fuel.2025.135421","DOIUrl":"10.1016/j.fuel.2025.135421","url":null,"abstract":"<div><div>The high cost and potential hazards associated with hydrogen storage and transportation pose notable barriers to the industrial application of the CO<sub>2</sub> methanation. Herein, a new reaction pathway is proposed using the liquid organic hydrogen carrier Methylcyclohexane (MCH) as a hydrogen source to couple the endothermic MCH de-hydrogenation reaction with the exothermic CO<sub>2</sub> methanation reaction, which is achieved using NiPt-modified layered double hydroxide-derived catalysts Ni<sub>x</sub>Pt/Mg-Al-O. The activity results indicate that the coupling reaction overcomes the thermodynamic limitations of traditional CO<sub>2</sub> methanation by coupling the endothermic and exothermic processes. CO<sub>2</sub> conversion reaches 91 % at 450 °C. The addition of Pt induces the formation of the Ni<sup>δ+</sup>-Pt<sup>δ−</sup> structure and creates more defect sites, which are considered critical factors influencing the activity and mechanism of the coupled reaction. The electron transfer within the NiPt alloy enhances the de-hydrogenation rate of MCH and improves the adsorption capacity for CO* intermediate species. In addition, more defect sites facilitate the adsorption of CO<sub>2</sub> onto the support and prevent its competitive adsorption with that of MCH onto metal sites. Furthermore, the hydrogen spillover effect on Ni<sub>x</sub>Pt/Mg-Al-O catalysts enables H* species to rapidly react with CO<sub>2</sub> adsorbed onto the support to produce CH<sub>4</sub>. <em>In situ</em> diffuse reflectance infrared Fourier transform spectroscopy studies reveal that the coexistence of the CO* and HCOO* routes on Ni<sub>60</sub>Pt/Mg-Al-O catalysts may potentially facilitate the induced efficient catalytic conversion in the coupled reaction.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135421"},"PeriodicalIF":6.7,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143851931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-21DOI: 10.1016/j.fuel.2025.135398
Min Zhang , Xin Yi , Jun Deng , Furu Kang , Yundan Li , Jinbo Qiang
Biodesulphurisation is of paramount importance for the sustainable development and environmentally responsible utilisation of coal resources. In the study, biological desulphurisation experiments were conducted on high-sulphur coal by utilising domesticated Escherichia coli (DE) and domesticated Phanerochaete chrysosporium (DP). The effects of diverse microorganisms on the C, O and S content, desulphurisation efficiency and oxidation functionality of high-sulphur coal were examined. The findings revealed that the C reduction ratios in coal treated with DE and DP were 2.63 % and 6.14 %, respectively, while the O content increased slightly in both cases. The desulphurisation rates of total sulphur in coal by DE and DP were 64 % and 70.67 %, respectively. DE exhibited delayed effect on the characteristic temperature of coals. In the pyrolysis stage, DE increased the apparent activation energy of the coal by 15.13 kJ/mol, whereas DP increased that by 73.66 kJ/mol. This work assessed the capacity of the experimental microorganisms to impede the oxidation and removal of sulphur in high-sulphur coal.
{"title":"Study on the effect of domesticated microorganisms on the desulphurisation characteristics and inhibition of spontaneous combustion of high sulphur coal","authors":"Min Zhang , Xin Yi , Jun Deng , Furu Kang , Yundan Li , Jinbo Qiang","doi":"10.1016/j.fuel.2025.135398","DOIUrl":"10.1016/j.fuel.2025.135398","url":null,"abstract":"<div><div>Biodesulphurisation is of paramount importance for the sustainable development and environmentally responsible utilisation of coal resources. In the study, biological desulphurisation experiments were conducted on high-sulphur coal by utilising domesticated <em>Escherichia coli</em> (DE) and domesticated <em>Phanerochaete chrysosporium</em> (DP). The effects of diverse microorganisms on the C, O and S content, desulphurisation efficiency and oxidation functionality of high-sulphur coal were examined. The findings revealed that the C reduction ratios in coal treated with DE and DP were 2.63 % and 6.14 %, respectively, while the O content increased slightly in both cases. The desulphurisation rates of total sulphur in coal by DE and DP were 64 % and 70.67 %, respectively. DE exhibited delayed effect on the characteristic temperature of coals. In the pyrolysis stage, DE increased the apparent activation energy of the coal by 15.13 kJ/mol, whereas DP increased that by 73.66 kJ/mol. This work assessed the capacity of the experimental microorganisms to impede the oxidation and removal of sulphur in high-sulphur coal.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135398"},"PeriodicalIF":6.7,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143851932","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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