Chemical Engineering Science最新文献

英文中文

Hydrodynamics and rheological characterization upon the penetration process of a slotted plate into viscoplastic fluids

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-17 DOI: 10.1016/j.ces.2025.121382

Heng-Kuan Zhang , Ya-Ran Yin , Guo-Hua Hu , Xian-Ming Zhang

Many industrial processes involve the moving of objects in viscoplastic fluids such as coating, drilling, and mixing. The understanding of the flow and the rheological behavior is beneficial for optimization of this process. However, viscoplastic fluids always demonstrate wall slip, presenting a challenge for flow analysis and rheological characterization. This study pays attention to the penetration process of a slotted plate into viscoplastic fluids. The force on the plate and the flow in the container are investigated by experiment and computational fluid dynamics and are modeled analytically. The shear stresses at the fluid–fluid interface at different penetration velocities are correlated with the pseudo-Herschel-Bulkley model to determine the yield stress. The non-Newtonian exponent and the consistency factor are calculated by the analytical model of flow. The penetration method is validated by comparing the flow curves obtained from this method with those from the parallel disk method and from the literature.

引用次数: 0

Review of thermodynamic and kinetic properties of CO2 hydrate phase transition process

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-17 DOI: 10.1016/j.ces.2025.121383

Mingjun Yang , Xinyi Shan , Huiru Sun , Bingbing Chen , Tao Yu , Dongliang Zhong

Carbon Capture, Utilization, and Storage technology has emerged as a crucial mitigation measure to response the climate change. Sequestering CO₂ as hydrates in geological formations is a long-term, environmentally friendly solution, whose effectiveness hinges on a thorough understanding of its thermodynamic and kinetic properties. Thermodynamic characteristics include phase equilibrium conditions, stability regions, and energy changes, while kinetic properties involve formation rates, decomposition mechanisms, and migration behavior. This paper systematically reviews the characteristics and influencing factors of the thermodynamic and kinetic properties of CO₂ hydrate formation, alongside the methodologies employed to study each of these properties. Furthermore, it proposes strategies for optimizing CO₂ sequestration efficiency based on thermodynamic and kinetic principles, including the regulation of temperature, pressure, salinity, and the use of promoters. These optimization approaches are expected to enhance the feasibility of commercial and large-scale applications of CCUS technology, thereby providing an effective solution for reducing atmospheric greenhouse gas concentrations.

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引用次数: 0

Ostwald ripening of supported metal nanoparticles: Role of dimers and other general trends

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-17 DOI: 10.1016/j.ces.2025.121373

Mikhail Mamatkulov, Vladimir P. Zhdanov

Supported ∼10 nm-sized metal particles are widely employed in applications. Under high temperatures typical for industrial catalysis, such nanoparticles often lose activity due to Ostwald ripening. This process is usually considered to occur via exchange of monomers between nanoparticles. The exchange of dimers is, however, also possible. We present equations allowing estimation of the relative role of these channels of ripening and the ratio of dimer and monomer concentrations on the support. The key factor here is the difference between the sublimation and dimer-formation energies. These energies were calculated for Pt, Pd, Ru, Rh, Ag, Au, and Cu by employing density functional theory with and without spin-orbital coupling. With this input, the conventional channel including monomers is found to dominate. The timescales of ripening and deviation of the power-law-growth exponents from the conventional ones are scrutinized as well.

引用次数: 0

Impact of norfloxacin on microbial dynamics and methane production in anaerobic digestion of pig farming wastewater

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-17 DOI: 10.1016/j.ces.2025.121375

Andressa Rezende Pereira , Aline Gomes de Oliveira Paranhos , Sérgio Francisco de Aquino , Silvana de Queiroz Silva

Effects of norfloxacin (NOR) on the anaerobic digestion of swine wastewater were investigated. The results revealed that at concentrations of up to 0.5 mg L⁻¹, there was an increase in methane production, probably due to the adapted microorganisms from sludge. From 1.0 mg L⁻¹, an accumulation of volatile fatty acids (VFAs) was observed. However, only at 150 mg L⁻¹ there was inhibition (∼13 %) of methane production. NOR decay kinetics experiments confirmed that adsorption was the main NOR removal mechanism, while biodegradation appears to be a secondary mechanism. At a dose of 0.1 mg L⁻¹, the methanogenic archaea community was not inhibited by the presence of the antibiotic. Already at 10 mg L⁻¹, Methanosarcinaceae family was reduced in the first hours, which limited methane production and led to VFA accumulation, followed by a recovery phase. These experiments indicate that only high doses of NOR were harmful to the microbial consortium.

{"title":"Impact of norfloxacin on microbial dynamics and methane production in anaerobic digestion of pig farming wastewater","authors":"Andressa Rezende Pereira , Aline Gomes de Oliveira Paranhos , Sérgio Francisco de Aquino , Silvana de Queiroz Silva","doi":"10.1016/j.ces.2025.121375","DOIUrl":"10.1016/j.ces.2025.121375","url":null,"abstract":"<div><div>Effects of norfloxacin (NOR) on the anaerobic digestion of swine wastewater were investigated. The results revealed that at concentrations of up to 0.5 mg L<sup>−1</sup>, there was an increase in methane production, probably due to the adapted microorganisms from sludge. From 1.0 mg L<sup>−1</sup>, an accumulation of volatile fatty acids (VFAs) was observed. However, only at 150 mg L<sup>−1</sup> there was inhibition (∼13 %) of methane production. NOR decay kinetics experiments confirmed that adsorption was the main NOR removal mechanism, while biodegradation appears to be a secondary mechanism. At a dose of 0.1 mg L<sup>−1</sup>, the methanogenic archaea community was not inhibited by the presence of the antibiotic. Already at 10 mg L<sup>−1</sup>, <em>Methanosarcinaceae</em> family was reduced in the first hours, which limited methane production and led to VFA accumulation, followed by a recovery phase. These experiments indicate that only high doses of NOR were harmful to the microbial consortium.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"307 ","pages":"Article 121375"},"PeriodicalIF":4.1,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143427354","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}

引用次数: 0

Locally spatiotemporal soft sensor for key indicator prediction in cement production process

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-17 DOI: 10.1016/j.ces.2025.121386

Qiao Liu , Ruiduo Yin , Xiaowei Guo , Wenjun Wang , Zengliang Gao , Mingwei Jia , Yi Liu

Cement production exemplifies a complex chemical engineering process where chemical reactions and material transformations critically affect product quality. Noise and outliers pose significant challenges in developing reliable soft sensors for cement quality key indicator prediction. To this end, a just-in-time two-dimensional long short-term memory (JTLSTM) soft sensor with correntropy is proposed for predicting free calcium oxide (f-CaO), as a key indicator of cement production. First, convolution operations are employed to extract spatial information and describe process non-linearity. LSTM is then set up to model the process dynamics by capturing temporal information. The avoidance of outlier influence is achieved by adopting a correntropy-based objective function that automatically identifies and assigns small weights to the outlier. Moreover, to accommodate dynamism, JTLSTM is operated in a just-in-time learning manner and updated parameters. The soft-sensing task about f-CaO in a practical cement process demonstrates the superiority of JTLSTM compared to several existing soft sensors.

{"title":"Locally spatiotemporal soft sensor for key indicator prediction in cement production process","authors":"Qiao Liu , Ruiduo Yin , Xiaowei Guo , Wenjun Wang , Zengliang Gao , Mingwei Jia , Yi Liu","doi":"10.1016/j.ces.2025.121386","DOIUrl":"10.1016/j.ces.2025.121386","url":null,"abstract":"<div><div>Cement production exemplifies a complex chemical engineering process where chemical reactions and material transformations critically affect product quality. Noise and outliers pose significant challenges in developing reliable soft sensors for cement quality key indicator prediction. To this end, a just-in-time two-dimensional long short-term memory (JTLSTM) soft sensor with correntropy is proposed for predicting free calcium oxide (f-CaO), as a key indicator of cement production. First, convolution operations are employed to extract spatial information and describe process non-linearity. LSTM is then set up to model the process dynamics by capturing temporal information. The avoidance of outlier influence is achieved by adopting a correntropy-based objective function that automatically identifies and assigns small weights to the outlier. Moreover, to accommodate dynamism, JTLSTM is operated in a just-in-time learning manner and updated parameters. The soft-sensing task about f-CaO in a practical cement process demonstrates the superiority of JTLSTM compared to several existing soft sensors.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"307 ","pages":"Article 121386"},"PeriodicalIF":4.1,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143435715","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}

引用次数: 0

Template-assisted construction of molybdenum-doped ruthenium dioxide hollow nanospheres for highly efficient acidic oxygen evolution reaction

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-17 DOI: 10.1016/j.ces.2025.121389

Lin Zhang, Wenyuan Gao, Ziyao Liu, Man Luo, Yang Chen, Weiguang Zhang, Yibing Li, Jie Zhu

Developing non-iridium-based electrocatalysts with enhanced activity and durability for acidic oxygen evolution reaction (OER) is urgently demanded for the overall efficiency of water electrolysis. In this study, a highly efficient Ti-supported Mo-doped RuO₂ hollow nanosphere electrocatalyst (Mo_x-RuO₂/Ti) is fabricated by a template-assisted method. The resulting Mo_0.25-RuO₂/Ti electrocatalyst with appropriate Mo doping demonstrates exceptional OER catalytic activity with a minimal overpotential of 175 mV at a current density of 10 mA cm⁻² and maintains a remarkable electrochemical stability of 400 h in acidic conditions, significantly superior to the commercial RuO₂/Ti catalyst. Based on the experimental results and theoretical calculations, this impressive OER performance stems from the synergistic effects of the high exposure of the active sites by the hollow spherical nanostructure and the electronic modulation of Ru active sites induced by Mo doping. This study underscores an effective approach for designing highly active and stable RuO₂-based electrocatalysts for acidic OER.

{"title":"Template-assisted construction of molybdenum-doped ruthenium dioxide hollow nanospheres for highly efficient acidic oxygen evolution reaction","authors":"Lin Zhang, Wenyuan Gao, Ziyao Liu, Man Luo, Yang Chen, Weiguang Zhang, Yibing Li, Jie Zhu","doi":"10.1016/j.ces.2025.121389","DOIUrl":"10.1016/j.ces.2025.121389","url":null,"abstract":"<div><div>Developing non-iridium-based electrocatalysts with enhanced activity and durability for acidic oxygen evolution reaction (OER) is urgently demanded for the overall efficiency of water electrolysis. In this study, a highly efficient Ti-supported Mo-doped RuO<sub>2</sub> hollow nanosphere electrocatalyst (Mo<sub>x</sub>-RuO<sub>2</sub>/Ti) is fabricated by a template-assisted method. The resulting Mo<sub>0.25</sub>-RuO<sub>2</sub>/Ti electrocatalyst with appropriate Mo doping demonstrates exceptional OER catalytic activity with a minimal overpotential of 175 mV at a current density of 10 mA cm<sup>−2</sup> and maintains a remarkable electrochemical stability of 400 h in acidic conditions, significantly superior to the commercial RuO<sub>2</sub>/Ti catalyst. Based on the experimental results and theoretical calculations, this impressive OER performance stems from the synergistic effects of the high exposure of the active sites by the hollow spherical nanostructure and the electronic modulation of Ru active sites induced by Mo doping. This study underscores an effective approach for designing highly active and stable RuO<sub>2</sub>-based electrocatalysts for acidic OER.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"308 ","pages":"Article 121389"},"PeriodicalIF":4.1,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143427353","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}

引用次数: 0

Molecular descriptor-assisted interpretable machine learning: A scheme for guiding the synthesis of zeolites with target structures

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-17 DOI: 10.1016/j.ces.2025.121378

Xin Peng , Rigao Pan , Xin Li , Weimin Zhong , Feng Qian

Zeolites, with their ordered channel structure, find extensive applications in the petroleum industry and environmental protection. However, the complex nucleation and crystallization processes of zeolites pose challenges for the efficient synthesis of novel zeolites such as the extra-large pore size zeolites (ELPZ). Due to the potential of germanosilicate zeolites to synthesize ELPZ and low framework density (FD) zeolites, we construct machine learning (ML) models for pore size classification and FD prediction. We present a comprehensive and efficient OSDA featurization using weighted holistic invariant molecular (WHIM) descriptors, which better links the synthesis conditions to the structures of germanosilicate zeolites. By employing different interpretable machine learning methods, we elucidate the influence of synthetic descriptors on zeolite structure and determine key experimental conditions conducive to the synthesis of ELPZ and low-FD zeolite. Furthermore, we introduce an assignment method to extend SHapley Additive exPlanations (SHAP) to the molecular properties described by WHIM, thereby enabling the understanding of the impact of OSDA structural characteristics on resulting zeolites. We provide targeted optimization suggestions for a single experimental condition through a comparison of local interpretations for different samples, which are verified by the predictions of the model.

{"title":"Molecular descriptor-assisted interpretable machine learning: A scheme for guiding the synthesis of zeolites with target structures","authors":"Xin Peng , Rigao Pan , Xin Li , Weimin Zhong , Feng Qian","doi":"10.1016/j.ces.2025.121378","DOIUrl":"10.1016/j.ces.2025.121378","url":null,"abstract":"<div><div>Zeolites, with their ordered channel structure, find extensive applications in the petroleum industry and environmental protection. However, the complex nucleation and crystallization processes of zeolites pose challenges for the efficient synthesis of novel zeolites such as the extra-large pore size zeolites (ELPZ). Due to the potential of germanosilicate zeolites to synthesize ELPZ and low framework density (FD) zeolites, we construct machine learning (ML) models for pore size classification and FD prediction. We present a comprehensive and efficient OSDA featurization using weighted holistic invariant molecular (WHIM) descriptors, which better links the synthesis conditions to the structures of germanosilicate zeolites. By employing different interpretable machine learning methods, we elucidate the influence of synthetic descriptors on zeolite structure and determine key experimental conditions conducive to the synthesis of ELPZ and low-FD zeolite. Furthermore, we introduce an assignment method to extend SHapley Additive exPlanations (SHAP) to the molecular properties described by WHIM, thereby enabling the understanding of the impact of OSDA structural characteristics on resulting zeolites. We provide targeted optimization suggestions for a single experimental condition through a comparison of local interpretations for different samples, which are verified by the predictions of the model.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"308 ","pages":"Article 121378"},"PeriodicalIF":4.1,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143427393","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}

引用次数: 0

Modelling of continuous synthesis of bio-inspired silica particles using gaseous CO2

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-16 DOI: 10.1016/j.ces.2025.121347

Roja P. Moghadam, Chinmay A. Shukla, Vivek V. Ranade

Bio-inspired route to synthesis of porous silica particles involves fast reactive precipitation (solid–liquid system). The concentration and pH profiles within the reactor determine the properties of produced silica particles and therefore need to be controlled tightly. Unlike conventional synthesis of bio-inspired silica (BIS) using strong aqueous acids, recently we developed a process of synthesizing BIS particles using gaseous CO₂. This gas-liquid-solid (G-L-S) system looks promising as it is easy to maintain desired pH profiles and hence control particle properties by manipulating the mass transfer rate. In this work, we present the mathematical model for simulating pH profile and yield in BIS synthesis using CO₂. The developed model was used to simulate specific silica synthesis experiments. The model was able to capture the experimental data well. It was then used to carry out several numerical experiments for understanding the sensitivity of BIS synthesis using CO₂ to various design and operating parameters. The simulated data was used to train the surrogate models for the silica yield prediction. The models demonstrated good performance with the unseen experimental data. The presented results provide useful insights and guidelines for optimizing CO₂ based silica synthesis process. The presented model is generic and may be extended to other similar fast reactions.

{"title":"Modelling of continuous synthesis of bio-inspired silica particles using gaseous CO2","authors":"Roja P. Moghadam, Chinmay A. Shukla, Vivek V. Ranade","doi":"10.1016/j.ces.2025.121347","DOIUrl":"10.1016/j.ces.2025.121347","url":null,"abstract":"<div><div>Bio-inspired route to synthesis of porous silica particles involves fast reactive precipitation (solid–liquid system). The concentration and pH profiles within the reactor determine the properties of produced silica particles and therefore need to be controlled tightly. Unlike conventional synthesis of bio-inspired silica (BIS) using strong aqueous acids, recently we developed a process of synthesizing BIS particles using gaseous CO<sub>2</sub>. This gas-liquid-solid (G-L-S) system looks promising as it is easy to maintain desired pH profiles and hence control particle properties by manipulating the mass transfer rate. In this work, we present the mathematical model for simulating pH profile and yield in BIS synthesis using CO<sub>2</sub>. The developed model was used to simulate specific silica synthesis experiments. The model was able to capture the experimental data well. It was then used to carry out several numerical experiments for understanding the sensitivity of BIS synthesis using CO<sub>2</sub> to various design and operating parameters. The simulated data was used to train the surrogate models for the silica yield prediction. The models demonstrated good performance with the unseen experimental data. The presented results provide useful insights and guidelines for optimizing CO<sub>2</sub> based silica synthesis process. The presented model is generic and may be extended to other similar fast reactions.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"307 ","pages":"Article 121347"},"PeriodicalIF":4.1,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143427394","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Ultrasonic-assisted emulsification process in micro-packed bed reactor and its application on nano-emulsion preparation

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-16 DOI: 10.1016/j.ces.2025.121366

Shuainan Zhao , Qiankun Zhao , Chaoqun Yao , Lixia Yang , Guangwen Chen

To extend the flow rate range in ultrasonic microreactors and enhance its emulsification efficiency, a strategy by filling solid packing into microchannel was adopted. The flow behavior of cavitation bubbles in the novel reactor was first investigated, finding that solid packing can effectively capture bubbles, even at relatively high liquid throughput. Additionally, the filled packing demonstrates superior energy-concentrated effect. Subsequently, the cavitation-induced emulsification process within the packing region was analyzed. The liquid phase was emulsified in less than 1 s, demonstrating the high effectiveness of this combined strategy. Finally, the micro-packed bed ultrasonic microreactor was applied to produce Vitamin E-enriched nano-emulsion. Without packing addition, a plateau region in emulsion size was observed due to the competition between droplet disruption and coalescence. By adding solid packing, the plateau was eliminated and emulsion size was significantly reduced to 156.0 nm with merely 1/3 of energy input and 1/5 of surfactant addition.

{"title":"Ultrasonic-assisted emulsification process in micro-packed bed reactor and its application on nano-emulsion preparation","authors":"Shuainan Zhao , Qiankun Zhao , Chaoqun Yao , Lixia Yang , Guangwen Chen","doi":"10.1016/j.ces.2025.121366","DOIUrl":"10.1016/j.ces.2025.121366","url":null,"abstract":"<div><div>To extend the flow rate range in ultrasonic microreactors and enhance its emulsification efficiency, a strategy by filling solid packing into microchannel was adopted. The flow behavior of cavitation bubbles in the novel reactor was first investigated, finding that solid packing can effectively capture bubbles, even at relatively high liquid throughput. Additionally, the filled packing demonstrates superior energy-concentrated effect. Subsequently, the cavitation-induced emulsification process within the packing region was analyzed. The liquid phase was emulsified in less than 1 s, demonstrating the high effectiveness of this combined strategy. Finally, the micro-packed bed ultrasonic microreactor was applied to produce Vitamin E-enriched nano-emulsion. Without packing addition, a plateau region in emulsion size was observed due to the competition between droplet disruption and coalescence. By adding solid packing, the plateau was eliminated and emulsion size was significantly reduced to 156.0 nm with merely 1/3 of energy input and 1/5 of surfactant addition.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"307 ","pages":"Article 121366"},"PeriodicalIF":4.1,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143418291","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}

引用次数: 0

Single Zn atoms and hierarchical pore architecture jointly improve oxygen reduction electrocatalysis 单个锌原子和分层孔结构共同提高了氧还原电催化性能

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-15 DOI: 10.1016/j.ces.2025.121376

Ya Gao , Jing Zhang , Yirong Wang , Qingtao Jiang , Xingli Zou , Xionggang Lu , Mohd Ubaidullah , Reinaldo F. Teófilo , Yufeng Zhao

Investigations on high-efficiency single atom catalysts (SACs) for oxygen reduction reaction (ORR) have aroused widespread concern, particularly for transition metals. However, the inherent catalytic performance is greatly affected by metal types and pore structure of carbon substrates. Herein, a non-noble Zn-based single-atom electrocatalyst (Zn-N-C) is proposed and confirmed that atomically dispersed Zn is anchored onto the amply micro/mesoporous support decorated with nitrogen doping. Benefit from the pore structure and single-atom site, Zn-N-C reveals superior ORR behavior with high E_1/2 (0.874 V) and low Tafel slope (68.8 mV dec^-1) in 0.1 M KOH, markedly surpassing state-of-the-art Pt/C. EXAFS and DFT results show that Zn-N₄ coordination configuration decreases the free energies of oxygen-containing intermediates (*OOH and *OH) and the theoretical overpotential is as low as 0.45 eV. As a result, the self-assembled Zn-air battery performs well in peak power density (226.4 mW cm⁻²), specific capacity (746.4 mAh g⁻¹) and long-term durability.

{"title":"Single Zn atoms and hierarchical pore architecture jointly improve oxygen reduction electrocatalysis","authors":"Ya Gao , Jing Zhang , Yirong Wang , Qingtao Jiang , Xingli Zou , Xionggang Lu , Mohd Ubaidullah , Reinaldo F. Teófilo , Yufeng Zhao","doi":"10.1016/j.ces.2025.121376","DOIUrl":"10.1016/j.ces.2025.121376","url":null,"abstract":"<div><div>Investigations on high-efficiency single atom catalysts (SACs) for oxygen reduction reaction (ORR) have aroused widespread concern, particularly for transition metals. However, the inherent catalytic performance is greatly affected by metal types and pore structure of carbon substrates. Herein, a non-noble Zn-based single-atom electrocatalyst (Zn-N-C) is proposed and confirmed that atomically dispersed Zn is anchored onto the amply micro/mesoporous support decorated with nitrogen doping. Benefit from the pore structure and single-atom site, Zn-N-C reveals superior ORR behavior with high <em>E<sub>1/2</sub></em> (0.874 V) and low Tafel slope (68.8 mV dec<sup>-1</sup>) in 0.1 M KOH, markedly surpassing state-of-the-art Pt/C. EXAFS and DFT results show that Zn-N<sub>4</sub> coordination configuration decreases the free energies of oxygen-containing intermediates (*OOH and *OH) and the theoretical overpotential is as low as 0.45 eV. As a result, the self-assembled Zn-air battery performs well in peak power density (226.4 mW cm<sup>−2</sup>), specific capacity (746.4 mAh g<sup>−1</sup>) and long-term durability.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"307 ","pages":"Article 121376"},"PeriodicalIF":4.1,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417977","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}

引用次数: 0

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