ACS Applied Electronic Materials最新文献

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Insights into Energetic Penalties in Electrochemical CO2 Separation Systems 洞察电化学二氧化碳分离系统中的能量损失
IF 3.8 3区 材料科学
ACS Applied Electronic Materials Pub Date : 2024-11-04 DOI: 10.1021/acs.iecr.4c0176310.1021/acs.iecr.4c01763
Lauren E. Clarke, Katelyn M. Ripley and Fikile R. Brushett*, 
{"title":"Insights into Energetic Penalties in Electrochemical CO2 Separation Systems","authors":"Lauren E. Clarke,&nbsp;Katelyn M. Ripley and Fikile R. Brushett*,&nbsp;","doi":"10.1021/acs.iecr.4c0176310.1021/acs.iecr.4c01763","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c01763https://doi.org/10.1021/acs.iecr.4c01763","url":null,"abstract":"<p >While innovative electrochemical approaches continue to emerge for carbon capture, open questions remain regarding the performance characteristics of these nascent concepts. A wide range of energy requirements have been reported; the different sources of performance loss and their relative magnitudes are not yet fully understood, challenging both quantitative comparisons between devices and identification of performance improvement pathways. Herein, we develop a mathematical framework to evaluate the energetics of four-stage electrochemical separation systems in which soluble capture chemistries are activated and deactivated in an electrochemical reactor, and the liquid capture medium absorbs and desorbs carbon dioxide (CO<sub>2</sub>) in separate units. Specifically, we construct a dimensionless electrochemical reactor model, derive key groups associated with thermodynamics, kinetics, ohmic resistance, and mass transport, and, subsequently, evaluate their impact on energetic penalties. We also discuss the use of this model for exploring different performance improvement pathways. Ultimately, this work seeks to facilitate understanding of the interplay between material properties, operating conditions, and energy requirements.</p>","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":"63 45","pages":"19707–19727 19707–19727"},"PeriodicalIF":3.8,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142608080","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Mixed Halide Passivation of AgBiS2 Quantum Dots for High-Performance Photodetectors 混合卤化物钝化 AgBiS2 量子点以实现高性能光电探测器
IF 4.3 3区 材料科学
ACS Applied Electronic Materials Pub Date : 2024-11-04 DOI: 10.1021/acsaelm.4c0164410.1021/acsaelm.4c01644
Defei Yuan, Zeyao Han, Fa Cao*, Xiao Liu, Mei Liu, Li Zhang, Shuang Cao, Junyu Li, Tao Zeng, Yunxia Chen, Xiaobao Xu and Bin Sun*, 
{"title":"Mixed Halide Passivation of AgBiS2 Quantum Dots for High-Performance Photodetectors","authors":"Defei Yuan,&nbsp;Zeyao Han,&nbsp;Fa Cao*,&nbsp;Xiao Liu,&nbsp;Mei Liu,&nbsp;Li Zhang,&nbsp;Shuang Cao,&nbsp;Junyu Li,&nbsp;Tao Zeng,&nbsp;Yunxia Chen,&nbsp;Xiaobao Xu and Bin Sun*,&nbsp;","doi":"10.1021/acsaelm.4c0164410.1021/acsaelm.4c01644","DOIUrl":"https://doi.org/10.1021/acsaelm.4c01644https://doi.org/10.1021/acsaelm.4c01644","url":null,"abstract":"<p >AgBiS<sub>2</sub> quantum dots (QDs) have been undergoing rapid development in recent years because of their environmental friendliness, abundant elemental reserves, and high optical absorption coefficients. However, previously reported ligand exchange methods for AgBiS<sub>2</sub> CQDs have been ineffective in passivating surface defects, thereby limiting their potential for optoelectronic applications. In this study, we propose a facile solution-phase ligand exchange method assisted by mixed halides for the AgBiS<sub>2</sub> CQDs. This approach, involving AgCl and other halides, effectively suppresses surface defects and enhances the photodetector (PD) performance. The PD exhibits significantly improved optoelectronic characteristics, with a responsivity of 0.27 A W<sup>–</sup><sup>1</sup> and a low noise power density of 6.52 × 10<sup>–9</sup> A Hz<sup>–0.5</sup>, achieving the highest specific detectivity of 2 × 10<sup>12</sup> Jones compared to previous reports of AgBiS<sub>2</sub> CQD PDs. This mixed halide passivation strategy introduces new insights into enhancing the performance of AgBiS<sub>2</sub> CQDs in PD applications.</p>","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":"6 11","pages":"8455–8462 8455–8462"},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142713572","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Hydroxyl-Poor Al2O3 Avoids the Formation of ZnAl2O4 Spinel for Propane Dehydrogenation 贫羟基 Al2O3 可避免形成用于丙烷脱氢的 ZnAl2O4 尖晶石
IF 3.8 3区 材料科学
ACS Applied Electronic Materials Pub Date : 2024-11-04 DOI: 10.1021/acs.iecr.4c0238910.1021/acs.iecr.4c02389
Zhiyuan Wang, Hongyin Chen, Shaojia Song*, Bowen Liu, Weiyu Song*, Lin Li and Jian Liu, 
{"title":"Hydroxyl-Poor Al2O3 Avoids the Formation of ZnAl2O4 Spinel for Propane Dehydrogenation","authors":"Zhiyuan Wang,&nbsp;Hongyin Chen,&nbsp;Shaojia Song*,&nbsp;Bowen Liu,&nbsp;Weiyu Song*,&nbsp;Lin Li and Jian Liu,&nbsp;","doi":"10.1021/acs.iecr.4c0238910.1021/acs.iecr.4c02389","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c02389https://doi.org/10.1021/acs.iecr.4c02389","url":null,"abstract":"<p >Zinc-based catalysts offer the advantages of high catalytic activity, low cost, and low toxicity, which are deemed as promising alternatives for Pt- and CrO<sub><i>x</i></sub>-based catalysts toward propane dehydrogenation (PDH). However, ZnO/Al<sub>2</sub>O<sub>3</sub> is prone to form the ZnAl<sub>2</sub>O<sub>4</sub> spinel phase at high temperatures, which limits the further utilization of Zn-based propane dehydrogenation catalysts. Here, the reason for the formation of ZnAl<sub>2</sub>O<sub>4</sub> is investigated by changing the calcination atmosphere. XRD, Raman, XPS, UV–vis, and H<sub>2</sub>-FTIR characterizations and density functional calculations show that hydroxyl-rich Al<sub>2</sub>O<sub>3</sub> promotes the formation of the ZnAl<sub>2</sub>O<sub>4</sub> spinel phase. In order to avoid the formation of ZnAl<sub>2</sub>O<sub>4</sub> spinel, a sol–gel method was employed to synthesize hydroxyl-poor Al<sub>2</sub>O<sub>3</sub>, which inhibited ZnAl<sub>2</sub>O<sub>4</sub> formation and enabled Zn species to mainly exist in the form of ZnO nanoclusters after calcination. As a result, hydroxyl-poor Al<sub>2</sub>O<sub>3</sub>-supported ZnO exhibited better PDH performance than the case with hydroxyl-rich Al<sub>2</sub>O<sub>3</sub> supports. Combined with quantitative XPS calculations, ZnO was shown to be a more efficient active center for ZnO/Al<sub>2</sub>O<sub>3</sub> systems in the PDH reaction.</p>","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":"63 45","pages":"19457–19465 19457–19465"},"PeriodicalIF":3.8,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142608158","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Physical Process for Li-Ion Battery Recycling from Electric Vehicles 电动汽车锂离子电池回收的物理过程
IF 3.8 3区 材料科学
ACS Applied Electronic Materials Pub Date : 2024-11-04 DOI: 10.1021/acs.iecr.4c0327110.1021/acs.iecr.4c03271
Daniela Romero Guillén*, Júlia Guimarães Sanches, Amilton Barbosa Botelho Junior, Luciana Assis Gobo, Maurício Guimarães Bergerman, Denise Crocce Romano Espinosa and Jorge Alberto Soares Tenório, 
{"title":"Physical Process for Li-Ion Battery Recycling from Electric Vehicles","authors":"Daniela Romero Guillén*,&nbsp;Júlia Guimarães Sanches,&nbsp;Amilton Barbosa Botelho Junior,&nbsp;Luciana Assis Gobo,&nbsp;Maurício Guimarães Bergerman,&nbsp;Denise Crocce Romano Espinosa and Jorge Alberto Soares Tenório,&nbsp;","doi":"10.1021/acs.iecr.4c0327110.1021/acs.iecr.4c03271","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03271https://doi.org/10.1021/acs.iecr.4c03271","url":null,"abstract":"<p >The increasing demand for Li-ion batteries driven by the demand of electric vehicles has led to a shortage of critical raw materials. Recycling has therefore become an alternative for natural resource conservation and supply of critical materials throughout the circular economy. The aim of this work was to propose an integrated physical processing route for recycling different Li-ion battery cells (pouch, cylindrical, and prismatic) and cathodes (NMC and NMC-LMO) for hydrometallurgical treatment in a single route. Different physical separation techniques, including attrition cell, dense medium separation, sieving, magnetic, and electrostatic separation, were evaluated to identify the advantages of each method in material separation. Resulting products can be highlighted as the Cu-rich fraction, Al + cathode material, plastic fraction, graphite + cathode fraction, external structure/case of battery cells, and Li solution. There is no use of heat treatment in the process. Different purities were obtained according to the battery type: 65–80% of Cu stream and over 96% of cathode material in Al + cathode streams. The process separated all plastic and external structures into different streams without contaminations. The Al and graphite + cathode streams can be further processed with a hydrometallurgical process to obtain high-purity salts.</p>","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":"63 45","pages":"19788–19803 19788–19803"},"PeriodicalIF":3.8,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.iecr.4c03271","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142608057","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Experimental Study and Modeling Development on Blade Parameters of an Axial Swirling Spray Tray 轴向漩涡喷雾盘叶片参数的实验研究与模型开发
IF 3.8 3区 材料科学
ACS Applied Electronic Materials Pub Date : 2024-11-04 DOI: 10.1021/acs.iecr.4c0266410.1021/acs.iecr.4c02664
Hengrui Zhang, Dequn Fan, Xin Dai and Dapeng Hu*, 
{"title":"Experimental Study and Modeling Development on Blade Parameters of an Axial Swirling Spray Tray","authors":"Hengrui Zhang,&nbsp;Dequn Fan,&nbsp;Xin Dai and Dapeng Hu*,&nbsp;","doi":"10.1021/acs.iecr.4c0266410.1021/acs.iecr.4c02664","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c02664https://doi.org/10.1021/acs.iecr.4c02664","url":null,"abstract":"<p >The Axial Swirling Spray Tray (ASST) is introduced to minimize mist entrainment. Through experiments, we studied the pressure drop and liquid circulation volume in the cyclone tube caused by different blade installation positions and structural parameters. The findings indicate that the hydrodynamic performances are unaffected by the installation position. Decreasing the blade number, arc segment wrap angle, and hub-shroud radius ratio leads to a gradual reduction in dry pressure drop but an increase in mist entrainment and liquid circulation volume. Conversely, a larger outlet angle correlates with increased liquid circulation volume, decreased dry pressure drop, and gradual mist entrainment. Notably, when the overlap ratio exceeds 0, the impact of straight line segment wrap angle on hydrodynamic performances is negligible. Furthermore, the mathematical models are developed to predict the pressure drop and liquid circulation volume within the operational range. The models demonstrate the fitting errors within ±15% when compared to experimental data.</p>","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":"63 45","pages":"19848–19862 19848–19862"},"PeriodicalIF":3.8,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142608154","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Coalescence Frequency in O/W Emulsions: Comparisons of Experiments with Models 油包水型乳液的凝聚频率:实验与模型的比较
IF 3.7 3区 材料科学
ACS Applied Electronic Materials Pub Date : 2024-11-04 DOI: 10.1021/acs.langmuir.4c0257310.1021/acs.langmuir.4c02573
Tatiana Marques Pessanha, Shailesh Varade, Anniina Salonen and Dominique Langevin*, 
{"title":"Coalescence Frequency in O/W Emulsions: Comparisons of Experiments with Models","authors":"Tatiana Marques Pessanha,&nbsp;Shailesh Varade,&nbsp;Anniina Salonen and Dominique Langevin*,&nbsp;","doi":"10.1021/acs.langmuir.4c0257310.1021/acs.langmuir.4c02573","DOIUrl":"https://doi.org/10.1021/acs.langmuir.4c02573https://doi.org/10.1021/acs.langmuir.4c02573","url":null,"abstract":"<p >We have studied the coalescence of oil in water emulsions under the influence of gravity. The emulsions were made with alkane oils and surfactants with varying physical chemistry. We chose cationic alkyl trimethylammonium bromides of different chain lengths and nonionic surfactants of ethylene oxide and sugar head groups, including polymeric surfactants. We observed phase separation in two steps. Creaming of the oil drops is followed by their rapid coalescence, increasing the average drop size and resulting in complete surfactant surface coverage of the interfaces. Full phase separation occurs after much longer times <i>T</i><sub>c</sub> when the emulsion drops coalesce dramatically. We have used a model by Dinh et al. to relate <i>T</i><sub>c</sub> to the coalescence frequency and hence to the activation energy for the rupture of the films between two neighboring drops. Our results support the view that the coalescence of stable emulsions (stable at least for a few hours) is a thermally activated process and is controlled by the surface compression elastic modulus. This modulus was determined using surface tension measurements and calculations using the Gibbs adsorption equation. The observed differences between ionic and nonionic systems are attributed to a two-step film rupture process in the case of ionic surfactants, which is not found in nonionic systems.</p>","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":"40 45","pages":"23695–23705 23695–23705"},"PeriodicalIF":3.7,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142608012","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Correlation between Fermi-Level Hysteresis and Sulfur Vacancy-Based Traps on MoS2 费米级磁滞与 MoS2 上基于硫空位的陷阱之间的相关性
IF 4.3 3区 材料科学
ACS Applied Electronic Materials Pub Date : 2024-11-03 DOI: 10.1021/acsaelm.4c0180810.1021/acsaelm.4c01808
Minji Gu, Taewoong Kim, Dohyeon Jeon, Dongjae Lee, Jiyu Park and Taekyeong Kim*, 
{"title":"Correlation between Fermi-Level Hysteresis and Sulfur Vacancy-Based Traps on MoS2","authors":"Minji Gu,&nbsp;Taewoong Kim,&nbsp;Dohyeon Jeon,&nbsp;Dongjae Lee,&nbsp;Jiyu Park and Taekyeong Kim*,&nbsp;","doi":"10.1021/acsaelm.4c0180810.1021/acsaelm.4c01808","DOIUrl":"https://doi.org/10.1021/acsaelm.4c01808https://doi.org/10.1021/acsaelm.4c01808","url":null,"abstract":"<p >Two-dimensional (2D) transition metal dichalcogenides (TMDs) have emerged as promising candidates for memory cells and data storage devices, thanks to their exceptional electrical properties and high data storage capabilities enabled by their layered structures. Despite the significant role of charge traps induced by defects in TMD-based memory devices in contributing to hysteresis (Δ<i>V</i>) as a memory window, there remains a lack of research on how different energy levels of these traps specifically affect Δ<i>V</i>. In this study, we report the simultaneous measurement of the spatially distributed Δ<i>V</i> and energy-dependent trap density (<i>D</i><sub>t</sub>) in a MoS<sub>2</sub>/hBN structure by using Kelvin probe force microscopy. We observed a strong correlation of 0.61 between the Δ<i>V</i> and <i>D</i><sub>t</sub> in the trap states at 0.4–0.8 eV below the conduction band (<i>E</i><sub>C</sub>), which is attributed to sulfur vacancies (SVs) in MoS<sub>2</sub>. Additionally, a slight correlation of 0.3 between the Δ<i>V</i> and <i>D</i><sub>t</sub> in the trap states at approximately 0.4 eV below the <i>E</i><sub>C</sub> was observed, arising from the trap states via the hybridization of individual SVs, aligning well with previous findings. Furthermore, thiol molecule treatment on MoS<sub>2</sub> completely mitigates these correlations by healing the SVs. Our technique, capable of quantifying the energy levels of trap states and their impact on hysteresis, provides crucial insights into the origins of charge trap sources and their charge trapping mechanisms. These insights are essential for the development of TMD-based memory devices and data storage cells.</p>","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":"6 11","pages":"8525–8531 8525–8531"},"PeriodicalIF":4.3,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142719521","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Exploring Geometric Properties and Cycle Design in Packed Bed and Monolith Contactors Using Temperature-Vacuum Swing Adsorption Modeling for Direct Air Capture 利用温度-真空摆动吸附模型探索填料床和整体接触器的几何特性和循环设计,以直接捕获空气
IF 3.8 3区 材料科学
ACS Applied Electronic Materials Pub Date : 2024-11-03 DOI: 10.1021/acs.iecr.4c0230310.1021/acs.iecr.4c02303
Valentina Stampi-Bombelli,  and , Marco Mazzotti*, 
{"title":"Exploring Geometric Properties and Cycle Design in Packed Bed and Monolith Contactors Using Temperature-Vacuum Swing Adsorption Modeling for Direct Air Capture","authors":"Valentina Stampi-Bombelli,&nbsp; and ,&nbsp;Marco Mazzotti*,&nbsp;","doi":"10.1021/acs.iecr.4c0230310.1021/acs.iecr.4c02303","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c02303https://doi.org/10.1021/acs.iecr.4c02303","url":null,"abstract":"<p >This study presents a comprehensive comparison between the packed bed and monolith contactor configurations for direct air capture (DAC) via process modeling of a temperature-vacuum swing adsorption (TVSA) process. We investigate various design parameters to optimize performance across different contactor geometries, including pellet size, monolith wall thickness, active sorbent content in monoliths, and packed bed structure configurations, considering both a traditional long column (PB<sub>40</sub>) and multiple shorter columns configured in parallel (PB<sub>5</sub>). Our parametric analysis assesses specific exergy consumption, sorbent, and volume requirements across different operating conditions of a five-step TVSA cycle. For minimizing sorbent requirements, PB<sub>5</sub> and monoliths with over 80% sorbent loading were the best-performing contactor designs with overlapping performance in the low-exergy region. Beyond this region, PB<sub>5</sub> faced limitations in reducing sorbent requirements further and was constrained by a maximum velocity at which it is sensible to operate without substantially increasing the exergy demand. In contrast, monoliths decreased sorbent requirements with minimal exergy increase due to reduced mass transfer resistances and lower pressure drop associated with their thin walls. The analysis of volume requirement-specific exergy Pareto fronts revealed that PB<sub>5</sub> was less competitive with this metric due to the requirements for additional void space in the contactor configuration. The study also revealed that optimal sorbent loading for reducing volume requirements in monoliths differed from those minimizing sorbent usage, with the most effective loading being below 100%. Thus, the optimal contactor design varies depending on the goals of minimizing sorbent and volume requirements, and the choice and design of the contactor will depend on the relative costs of these factors. Lastly, our findings challenge the assumption that higher velocities are always preferable for direct air capture, suggesting instead that the operating velocity depends on the contactor configuration.</p>","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":"63 45","pages":"19728–19743 19728–19743"},"PeriodicalIF":3.8,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.iecr.4c02303","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142608608","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Investigation of a Single Atom Iron Catalyst for the Electrocatalytic Reduction of Nitric Oxide to Hydroxylamine: A DFT Study 一氧化氮电催化还原为羟胺的单原子铁催化剂研究:DFT 研究
IF 3.7 3区 材料科学
ACS Applied Electronic Materials Pub Date : 2024-11-03 DOI: 10.1021/acs.langmuir.4c0336310.1021/acs.langmuir.4c03363
Wenqi Ruan, Chen Yang, Jianhong Hu, Wei Lin, Xiangyu Guo* and Kaining Ding*, 
{"title":"Investigation of a Single Atom Iron Catalyst for the Electrocatalytic Reduction of Nitric Oxide to Hydroxylamine: A DFT Study","authors":"Wenqi Ruan,&nbsp;Chen Yang,&nbsp;Jianhong Hu,&nbsp;Wei Lin,&nbsp;Xiangyu Guo* and Kaining Ding*,&nbsp;","doi":"10.1021/acs.langmuir.4c0336310.1021/acs.langmuir.4c03363","DOIUrl":"https://doi.org/10.1021/acs.langmuir.4c03363https://doi.org/10.1021/acs.langmuir.4c03363","url":null,"abstract":"<p >Hydroxylamine, as an important reducing agent, disinfectant, foaming agent, and biocide, plays a role in both human life and industrial production. However, its synthesis is confronted with challenges, such as high pollution and large consumption. Here, we propose a coordination tailoring strategy to design 47 graphene-supported single iron atom catalysts (SACs), namely, Fe@C<sub><i>x</i></sub>Z<sub><i>y</i></sub> (Z = B, N, O, P, and S), for the reduction of nitric oxide to hydroxylamine. Using density functional theory calculations, we demonstrated the great impact of the coordination environment on the stability, catalytic selectivity, and activity of the Fe site. We identified that the experimentally available Fe@N<sub>4</sub> possesses an ultralow theoretical limiting potential of −0.32 V compared to that of other catalysts. A comprehensive investigation of the electronic properties elucidates the underlying active origin and reaction mechanism of the nitric oxide reduction reaction to hydroxylamine on Fe@N<sub>4</sub>. These results not only explain the catalytic origin of synthesized SACs for the NH<sub>2</sub>OH production but also offer theoretical guidance for further optimizing high-performance catalysts.</p>","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":"40 45","pages":"24062–24073 24062–24073"},"PeriodicalIF":3.7,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142607996","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Predicting Mixing: A Strategy for Integrating Machine Learning and Discrete Element Method 预测混合:机器学习与离散元素法的整合策略
IF 3.8 3区 材料科学
ACS Applied Electronic Materials Pub Date : 2024-11-03 DOI: 10.1021/acs.iecr.4c0214710.1021/acs.iecr.4c02147
Sunil Kumar*, Yavnika Garg, Salma Khatoon, Praveen Dubey, Kiran Kumari and Anshu Anand*, 
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