Surfaces and Interfaces最新文献

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Design of superparamagnetic Fe3O4@SiO2@3,4-DABP nanocatalysts, fabrication by co-precipitation and sol-gel methods, characterization of detailed surface texture properties and investigation of solar cell performance 超顺磁性 Fe3O4@SiO2@3,4-DABP 纳米催化剂的设计、共沉淀和溶胶-凝胶法的制备、表面纹理详细特性的表征以及太阳能电池性能的研究
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-07 DOI: 10.1016/j.surfin.2024.105411
Ali Koçhan , Mehmet Şakir Ece , Sabit Horoz , Sinan Kutluay , Ömer Şahin
{"title":"Design of superparamagnetic Fe3O4@SiO2@3,4-DABP nanocatalysts, fabrication by co-precipitation and sol-gel methods, characterization of detailed surface texture properties and investigation of solar cell performance","authors":"Ali Koçhan ,&nbsp;Mehmet Şakir Ece ,&nbsp;Sabit Horoz ,&nbsp;Sinan Kutluay ,&nbsp;Ömer Şahin","doi":"10.1016/j.surfin.2024.105411","DOIUrl":"10.1016/j.surfin.2024.105411","url":null,"abstract":"<div><div>This research focuses on the synthesis, characterization, and evaluation of Fe<sub>3</sub>O<sub>4</sub>, Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>, and Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>@3,4-DABP magnetic nanocatalysts (MNCs) for their potential use as sensors within the intricate architectures of solar cell devices. Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDS), transmission electron microscopy (TEM), vibrating sample magnetometry (VSM), X-ray diffraction (XRD), thermogravimetric analysis (TGA) and Brunauer-Emmett-Teller (BET) surface area measurements were carried out to characterize the structural, morphological and magnetic properties of the MNCs. The MNCs exhibit an average particle size of approximately 10 nm. Fe<sub>3</sub>O<sub>4</sub>, Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>, and Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>@3,4-DABP MNCs have saturation magnetization values ​​of 61.64 emu/g, 37.31 emu/g, and 20.13 emu/g, respectively. Thermal analysis reveals mass change losses of 6.5%, 12% and 28.1%, respectively, indicating different thermal stability profiles. It confirms that their crystal structure is face-centered cubic spinel, with type IV hysteresis loops and H3 loops indicating a mesoporous structure according to the IUPAC classification. Efficiency tests of Fe<sub>3</sub>O<sub>4</sub>, Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub> and Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>@3,4-DABP MNCs in solar cell devices show efficiencies of 1.49%, 1.77% and 2.15%, respectively. As the hierarchical modification of the MNCs increases, the efficiency of the solar cell devices increases. These results highlight the potential of Fe<sub>3</sub>O<sub>4</sub>, Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub> and Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>@3,4-DABP as promising sensitizers in solar cell technology. Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>@3,4-DABP MNCs have high catalytic activity, chemical stability, electronic conductivity and low cost. This study also marks the first demonstration of the effectiveness of environmentally friendly Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>@3,4-DABP MNCs in enhancing solar cell performance, prepared via a cost-effective, simple and eco-friendly approach.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105411"},"PeriodicalIF":5.7,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142660722","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Hafnium dioxide obtained by atomic layer deposition possesses the ability to induce the formation of biological apatite 通过原子层沉积获得的二氧化铪具有诱导形成生物磷灰石的能力
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-07 DOI: 10.1016/j.surfin.2024.105311
Aleksandra Seweryn , Bartlomiej S. Witkowski , Wojciech Wozniak , Krystyna Lawniczak-Jablonska , Anna Wolska , Marcin T. Klepka , Krzysztof Marycz , Marek Godlewski
{"title":"Hafnium dioxide obtained by atomic layer deposition possesses the ability to induce the formation of biological apatite","authors":"Aleksandra Seweryn ,&nbsp;Bartlomiej S. Witkowski ,&nbsp;Wojciech Wozniak ,&nbsp;Krystyna Lawniczak-Jablonska ,&nbsp;Anna Wolska ,&nbsp;Marcin T. Klepka ,&nbsp;Krzysztof Marycz ,&nbsp;Marek Godlewski","doi":"10.1016/j.surfin.2024.105311","DOIUrl":"10.1016/j.surfin.2024.105311","url":null,"abstract":"<div><div>The research explored the spontaneous formation of the BAp precursor on surfaces of HfO<sub>2</sub> films obtained by Atomic Layer Deposition (ALD). It has been found that a careful selection of ALD growth conditions, followed by rapid thermal annealing (RTP) is crucial to achieve bioactivity of the films. Simulated Body Fluid experiment was used as a reliable test of the film's functionality as bone implant coating. SEM, XRD and XPS investigations proved that amorphous calcium orthophosphate structures were formed on the HfO<sub>2</sub> films. These structures are of importance for biomineralization of bones. Physical and chemical characterization of the films was an integral part of the research. Such approach allowed us to achieve biomaterial functionality while maintaining the films’ quality. The finding has significance for future progress in personalized traumatological medicine.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105311"},"PeriodicalIF":5.7,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Improved composite network via bismuth iodide for efficient ice-nucleating application 通过碘化铋改进复合网络,实现高效冰核应用
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-07 DOI: 10.1016/j.surfin.2024.105404
Tinglu Song , Huaqiang Zhu , Chunlin Zhang , Yan Chen , Fan Xu , Mengzhan Ge , Zhaoyu Xue , Xiaodong Li , Meishuai Zou
{"title":"Improved composite network via bismuth iodide for efficient ice-nucleating application","authors":"Tinglu Song ,&nbsp;Huaqiang Zhu ,&nbsp;Chunlin Zhang ,&nbsp;Yan Chen ,&nbsp;Fan Xu ,&nbsp;Mengzhan Ge ,&nbsp;Zhaoyu Xue ,&nbsp;Xiaodong Li ,&nbsp;Meishuai Zou","doi":"10.1016/j.surfin.2024.105404","DOIUrl":"10.1016/j.surfin.2024.105404","url":null,"abstract":"<div><div>The urgent demand for electricity requires more safe energy transportation. AgI-based weather modification agents are commonly employed to facilitate ice nucleation and remove the undesirable glaze icing to suppress the negative effects of natural disasters. However, the intrinsic nucleation potency of AgI strictly limits its further improvement. Here, a hexagonal BiI<sub>3</sub> was added in AgI-based agents. The chemical interactions of BiI<sub>3</sub> and precursors optimize the crystallization of the polymer composite, leading to an oriented composite network. In addition, BiI<sub>3</sub> could alter the structure and morphology of the combustion products, therefore creating more possible heterogeneous nuclei sites. The resultant BiI<sub>3</sub>-modified AgI-based weather modification agent exhibits an ice nucleation ∼ 10<sup>14</sup>, which is nearly ten times higher than the sample without AgI-BiI<sub>3</sub>, leading to a 71.21 % enhancement of deicing efficiency compared to AgI sample. Our results indicate the effectiveness of BiI<sub>3</sub> dopant to improve both nucleation and deicing performance for weather modification applications.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105404"},"PeriodicalIF":5.7,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142660721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Structural evolution, microwave absorption performance and in-situ compositing of carbon nanotube prepared from biomass-based citric acid and urea 生物质基柠檬酸和尿素制备的碳纳米管的结构演化、微波吸收性能和原位复合
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-07 DOI: 10.1016/j.surfin.2024.105408
Cong Wang , Jingwei Li , Qingqing Wang , Jinze Cao , Jianjun Li , Liuyang Chen , Haibao Lu , Xiaodong He
{"title":"Structural evolution, microwave absorption performance and in-situ compositing of carbon nanotube prepared from biomass-based citric acid and urea","authors":"Cong Wang ,&nbsp;Jingwei Li ,&nbsp;Qingqing Wang ,&nbsp;Jinze Cao ,&nbsp;Jianjun Li ,&nbsp;Liuyang Chen ,&nbsp;Haibao Lu ,&nbsp;Xiaodong He","doi":"10.1016/j.surfin.2024.105408","DOIUrl":"10.1016/j.surfin.2024.105408","url":null,"abstract":"<div><div>The microscopic characteristics of carbon nanotube play a fundamental role in determining the macroscopic features. This research focuses on synthetic studies toward the structural evolution and microwave absorption enhancement of carbon nanotubes from biomass-based citric acid small organic molecules reaction system. When Co/Fe dual metal catalysts are used, self-entangled carbon nanotube networks in all three dimensions like instant noodles form. Polydimethylsiloxane (PDMS) is introduced inspired by “growth-from-template” strategy, the green hair algae-like morphology with bamboo-like structure is revealed in the carbon nanotubes. Twisted carbon nanotube yarn structure together with quaternary structure of protein-like carbon nanotube are both observed. Carbon microstructural evolution is investigated in bagasse-based ultralight composite. Toward the incident microwaves, in-situ synthesized CNTs-rGO composite has substantially enhanced reflection loss performance. The strongest reflection loss is -44.9 dB at 12.6 GHz with the absorber thickness of only 2 mm. And the effective microwave absorption bandwidth can reach 6.1 GHz covering a frequency range of 11.5–17.6 with the absorber thickness of only 1.6 mm.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105408"},"PeriodicalIF":5.7,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142660622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
A novel PVDF film containing g-C3N4@MOF composite for efficient photoreduction of Cr(VI) under visible light 一种含有 g-C3N4@MOF 复合材料的新型 PVDF 薄膜,可在可见光下高效光还原六价铬
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-06 DOI: 10.1016/j.surfin.2024.105399
Seyed Mohammad Hosseini, Vahid Safarifard
{"title":"A novel PVDF film containing g-C3N4@MOF composite for efficient photoreduction of Cr(VI) under visible light","authors":"Seyed Mohammad Hosseini,&nbsp;Vahid Safarifard","doi":"10.1016/j.surfin.2024.105399","DOIUrl":"10.1016/j.surfin.2024.105399","url":null,"abstract":"<div><div>In this study, g-C<sub>3</sub>N<sub>4</sub> was successfully synthesized and combined with MIL-88A to form a composite material (g-C<sub>3</sub>N<sub>4</sub>@MIL-88A composite, abbreviated as CNM). With the aid of the phase inversion method, CNM-PVDF composite films were synthesized, integrating various functional components. The CNM Z-scheme heterojunction efficiently harvests visible light, enhances interfacial separation, and suppresses the recombination of photogenerated charge carriers, resulting in significant photoreduction of Cr(VI) (94.01%). However, CNM composites in powder form tend to aggregate without stable support, complicating separation and recycling processes. To address this issue, PVDF is used to immobilize the photocatalyst. The results demonstrate that CNM-PVDF films exhibit superior photocatalytic reduction activity towards Cr(VI), achieving an efficiency of 90.4% under optimal conditions: 20 mg/L of Cr(VI), 3% CNM-PVDF, pH 3, and 180 min of irradiation. This study represents a significant advancement in developing and applying composite films, offering excellent photocatalytic performance. Unlike the powder sample (CNM), the CNM-PVDF composite can be easily recovered for four consecutive cycles, effectively overcoming the challenge of secondary pollution.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105399"},"PeriodicalIF":5.7,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142660620","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Utilizing metal-organic framework porosity for efficient antibiotic separation and sustained release 利用金属有机框架的多孔性实现高效抗生素分离和持续释放
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-06 DOI: 10.1016/j.surfin.2024.105385
Eman Khalafalla Mahmoud , Hamada M. Mahmoud , Mohamed Taha
{"title":"Utilizing metal-organic framework porosity for efficient antibiotic separation and sustained release","authors":"Eman Khalafalla Mahmoud ,&nbsp;Hamada M. Mahmoud ,&nbsp;Mohamed Taha","doi":"10.1016/j.surfin.2024.105385","DOIUrl":"10.1016/j.surfin.2024.105385","url":null,"abstract":"<div><div>Metal-organic frameworks (MOFs) have emerged as a revolutionary class of nanoporous materials due to their highly tunable porosity and functionality. With the vast number of MOFs being discovered, traditional experimental techniques to identify the best candidates for various applications, including water treatment and drug delivery become time-consuming and expensive. This is where computational screening offers a powerful solution. We present a computational screening strategy using Monte Carlo (MC) simulation to identify the promising MOFs among over 14,000 MOFs for efficient absorption, membrane separation, and sustained delivery of antibiotics (e.g., azithromycin, AZ). The MC simulation was used to calculate the loading capacity and isosteric heat of the AZ absorption. These absorption properties were correlated with several structural characteristics of the MOF, including the largest cavity diameter, pore limiting diameter, accessible volume, helium void fraction, etc. Critical evaluation of the correlation results identified the best MOFs for AZ absorption, separation, and delivery. The results recommended a total of 578 MOFs, with 126 identified as suitable for use as AZ adsorbents or drug carriers, and 452 for use as membranes to separate AZ from water. Furthermore, the adsorption mechanism of the top MOF was analyzed using molecular dynamics simulation and non-covalent interactions. The solvation-free energy of AZ was evaluated in various solvents to identify the most effective solvent for extracting AZ from MOFs, thereby facilitating the regeneration of the MOF.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105385"},"PeriodicalIF":5.7,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142660616","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Phase-selective fabrication of Cu-based films by magnetic field-assisted sparking process for improved photocatalytic dye degradation and CO2 reduction 利用磁场辅助火花工艺相位选择性制造铜基薄膜,改善光催化染料降解和二氧化碳还原能力
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-06 DOI: 10.1016/j.surfin.2024.105400
Winai Thongpan , Teera Butburee , Kasidid Yaemsunthorn , Niwat Jhuntama , Arisara Panthawan , Nidchamon Jumrus , Manikandan Maruthappan , Posak Tippo , Tewasin Kumpika , Ekkapong Kantarak , Wattikon Sroila , Pisith Singjai , Wiradej Thongsuwan
{"title":"Phase-selective fabrication of Cu-based films by magnetic field-assisted sparking process for improved photocatalytic dye degradation and CO2 reduction","authors":"Winai Thongpan ,&nbsp;Teera Butburee ,&nbsp;Kasidid Yaemsunthorn ,&nbsp;Niwat Jhuntama ,&nbsp;Arisara Panthawan ,&nbsp;Nidchamon Jumrus ,&nbsp;Manikandan Maruthappan ,&nbsp;Posak Tippo ,&nbsp;Tewasin Kumpika ,&nbsp;Ekkapong Kantarak ,&nbsp;Wattikon Sroila ,&nbsp;Pisith Singjai ,&nbsp;Wiradej Thongsuwan","doi":"10.1016/j.surfin.2024.105400","DOIUrl":"10.1016/j.surfin.2024.105400","url":null,"abstract":"<div><div>Copper-based films (Cu<sub>2</sub>(OH)<sub>3</sub>NO<sub>3</sub>, Cu<sub>2</sub>O, and CuO) were successfully synthesized using a sparking process under an external magnetic field, without requiring an annealing process. We thoroughly investigate the impact of magnetic field orientation on the structural, morphological, and optical properties of the films, along with their performance in photocatalytic degradation of methylene blue (MB) and carbon dioxide (CO<sub>2</sub>) reduction. Field-emission scanning electron microscopy (FE-SEM) images reveal that the CuEB(S) sample displays secondary particles forming spherical, dense clusters, whereas the CuEB(N) sample exhibits larger, loosely packed clusters. In contrast, the cluster-like structures disperse in the CuEB(P) sample, resulting in a smoother film surface aligned with the parallel magnetic flux direction. Upon close observation, rice-shaped particles of varying sizes (26.3–60.3 nm) were found stacked together. This study presents a facile method to selectively fabricate films comprising single-phase Cu<sub>2</sub>(OH)<sub>3</sub>NO<sub>3</sub>, a CuO/Cu<sub>2</sub>O composite, or a combination of all phases by manipulating the external magnetic field orientation during the sparking process. All synthesized materials exhibit photocatalytic activity, with the heterojunction composed of CuO, Cu<sub>2</sub>O, and Cu<sub>2</sub>(OH)<sub>3</sub>NO<sub>3</sub> demonstrating superior performance. This heterostructure achieved up to a 180 % enhancement in MB degradation and approximately doubled the CO<sub>2</sub>-to-CO conversion rate to 16.09 μmol g<sup>–</sup>¹ h<sup>–</sup>¹ compared to the sample prepared without a magnetic field.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105400"},"PeriodicalIF":5.7,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142660624","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Effect of oxygen plasma treatment on the properties of ALD hafnium oxide films 氧等离子体处理对 ALD 氧化铪薄膜性能的影响
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-06 DOI: 10.1016/j.surfin.2024.105403
Sergey V. Bulyarskiy, Kristina I. Litvinova, Grigory A. Rudakov, Anastasia A. Shibalova, Georgy G. Gusarov
{"title":"Effect of oxygen plasma treatment on the properties of ALD hafnium oxide films","authors":"Sergey V. Bulyarskiy,&nbsp;Kristina I. Litvinova,&nbsp;Grigory A. Rudakov,&nbsp;Anastasia A. Shibalova,&nbsp;Georgy G. Gusarov","doi":"10.1016/j.surfin.2024.105403","DOIUrl":"10.1016/j.surfin.2024.105403","url":null,"abstract":"<div><div>In this work, we studied the effect of processing hafnium oxide samples prepared by atomic layer deposition in a gas discharge plasma of a mixture of argon and oxygen in a ratio of 1:10. It has been shown that such treatment preserves the amorphous structure of the film and reduces the content of oxygen vacancies in the film. This is important for the use of the film in the gate dielectric of a transistor. Processing in plasma leads to a change in its properties, namely: an increase in density and refractive index, as well as a decrease in the intensity of emission bands that are associated with an oxygen vacancy. The plasma temperature and ion energy were determined from the argon emission spectra. The activation energy for the diffusion of oxygen ions in hafnium oxide films has been calculated to be 0.43 eV.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105403"},"PeriodicalIF":5.7,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142660621","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Prediction of holey graphyne-supported single atom catalyst for nitrogen reduction reaction by interpretable machine learning and first-principles calculations 通过可解释的机器学习和第一原理计算预测用于氮还原反应的孔状石墨烯支撑单原子催化剂
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-06 DOI: 10.1016/j.surfin.2024.105401
Dian Zheng , Fei Deng , Jing Xu , Wei Liu
{"title":"Prediction of holey graphyne-supported single atom catalyst for nitrogen reduction reaction by interpretable machine learning and first-principles calculations","authors":"Dian Zheng ,&nbsp;Fei Deng ,&nbsp;Jing Xu ,&nbsp;Wei Liu","doi":"10.1016/j.surfin.2024.105401","DOIUrl":"10.1016/j.surfin.2024.105401","url":null,"abstract":"<div><div>The electrocatalytic nitrogen reduction reaction (NRR) with efficient and selective electrocatalysts has emerged as a promising alternative for sustainable ammonia synthesis. In this study, we designed a novel class of single-atom catalysts (SACs), denoted as TM@HGY, by embedding 3d, 4d, and 5d transition metals into synthesized holey graphyne (HGY), and investigated their potential for NRR using a combined approach of density functional theory (DFT) calculations and machine learning. Through stability assessments and a three-step screening strategy, <em>Sc</em>@HGY, V@HGY, and Mo@HGY were identified as promising NRR electrocatalysts. Notably, V@HGY exhibited an exceptionally low limiting potential of −0.16 V, which is superior to all the known NRR SACs supported by graphyne-family members. Machine learning (ML) analysis revealed that the Mendeleev number (N<sub>m</sub>), group (G), and d-orbital radius (R<sub>d</sub>) of the absorbed metal atom are the primary contributors to the structural stability and catalytic activity of these SACs, and clear strategies for optimizing catalyst design were further suggested based on their intrinsic relationships. This work reveals the significant potential of TM@HGY in NRR, providing powerful guidance for designing high-performance SACs in the field of sustainable ammonia synthesis.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105401"},"PeriodicalIF":5.7,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661080","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Multilayer structured bismuth silicate inverse opal film with improved piezo-photocatalytic performance for wastewater purification and dyes removal 用于废水净化和染料去除的具有更好压电光催化性能的多层结构硅酸铋反蛋白石薄膜
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-05 DOI: 10.1016/j.surfin.2024.105378
Mengshi Chen, Zihan Kang, Jingjing Ning, Ni Qin, Dinghua Bao
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