Applied Surface Science最新文献

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Study on high-performance lithium-ion battery anode material with semi-crystalline nanocarbon layer coating on regenerated graphite 再生石墨半晶纳米碳涂层高性能锂离子电池负极材料的研究
IF 6.3 2区 材料科学
Applied Surface Science Pub Date : 2025-05-31 DOI: 10.1016/j.apsusc.2025.163565
Guo-Qing Yu , Ming-Zhuang Xie , An-Cai Yi , Ze-Gang Wu , Jing-Jing Zhong , Hong-Liang Zhao , Feng-Qin Liu
{"title":"Study on high-performance lithium-ion battery anode material with semi-crystalline nanocarbon layer coating on regenerated graphite","authors":"Guo-Qing Yu ,&nbsp;Ming-Zhuang Xie ,&nbsp;An-Cai Yi ,&nbsp;Ze-Gang Wu ,&nbsp;Jing-Jing Zhong ,&nbsp;Hong-Liang Zhao ,&nbsp;Feng-Qin Liu","doi":"10.1016/j.apsusc.2025.163565","DOIUrl":"10.1016/j.apsusc.2025.163565","url":null,"abstract":"<div><div>After the regeneration of graphite anode material from spent lithium-ion batteries, it generally meets the requirements for conventional applications; however, the regenerated graphite still has potential for further optimization in terms of cycle stability and rate performance. In this paper, a high-performance anode material is successfully prepared using a liquid-phase coating method, with special spinnable pitch as the external carbon source and regenerated graphite as the core. The results show that after high-temperature treatment, the Semi-Crystalline nanocarbon layer generated from the spinnable pitch effectively covers the surface of the regenerated graphite matrix and fills the surface pores and defects in the graphite material, forming a unique “core–shell” structure composite. After assembling a full-cell, the initial charge capacity at 0.1C was 144.1 mAh/g, with a capacity retention rate of 93.3 % after 400 cycles. The Li<sup>+</sup> diffusion coefficient was 1.741 × 10<sup>−8</sup> cm<sup>2</sup>/s, and the charge transfer resistance (Rct) was 4.894 Ω. The development of this technology is of great significance for promoting the high-value recycling of spent lithium-ion battery graphite anode materials, strengthening the collaboration between upstream and downstream industries, and facilitating the development of the circular economy.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"709 ","pages":"Article 163565"},"PeriodicalIF":6.3,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144188853","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
Molecular dynamics simulations of hydrogen storage in various subsurface sandstone aquifers 不同地下砂岩含水层储氢的分子动力学模拟
IF 6.3 2区 材料科学
Applied Surface Science Pub Date : 2025-05-31 DOI: 10.1016/j.apsusc.2025.163693
Tianci Huo, Xiaofang Li, Chao Yan, Zechen Yan, Hui Huang, Menglin Chang, Lei Zhu
{"title":"Molecular dynamics simulations of hydrogen storage in various subsurface sandstone aquifers","authors":"Tianci Huo,&nbsp;Xiaofang Li,&nbsp;Chao Yan,&nbsp;Zechen Yan,&nbsp;Hui Huang,&nbsp;Menglin Chang,&nbsp;Lei Zhu","doi":"10.1016/j.apsusc.2025.163693","DOIUrl":"10.1016/j.apsusc.2025.163693","url":null,"abstract":"<div><div>The advent of underground hydrogen storage technology provides innovative insights for safe, efficient, and sustainable hydrogen storage on a large scale. The diffusion and adsorption behavior of hydrogen in sandstone slits at different pressure and temperature were investigated using molecular dynamics simulations. The results indicate that: (1) There are two kinds of hydrogen storage states in aqueous environment: free state and adsorption states. (2) Relatively low temperature and moderate pressure could reduce hydrogen loss and promote hydrogen storage. In particular, the diffusion and storage of hydrogen are more sensitive to pressure than temperature. (3) The hydrogen diffusion coefficient decreases with the increasing salt concentrations, particularly for NaCl. (4) Hydrogen tends to adsorb on –CH<sub>3</sub> surface. Our findings will improve the understanding of underground hydrogen storage in salt-bearing sandstone aquifers and would help to further explore the feasibility of large-scale underground hydrogen storage.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"708 ","pages":"Article 163693"},"PeriodicalIF":6.3,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144188851","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
The microstructure evolution and the excellent hydrophilicity of self-grown Ag particles/Ag-W alloy films 自生长Ag颗粒/Ag- w合金薄膜的微观结构演变及优异的亲水性
IF 6.3 2区 材料科学
Applied Surface Science Pub Date : 2025-05-31 DOI: 10.1016/j.apsusc.2025.163689
Zunyan Xie , Ziyi Li , Mengran Zhang , Mingshuai Shen , Haitao Zheng , Dandan Liu , Haoliang Sun
{"title":"The microstructure evolution and the excellent hydrophilicity of self-grown Ag particles/Ag-W alloy films","authors":"Zunyan Xie ,&nbsp;Ziyi Li ,&nbsp;Mengran Zhang ,&nbsp;Mingshuai Shen ,&nbsp;Haitao Zheng ,&nbsp;Dandan Liu ,&nbsp;Haoliang Sun","doi":"10.1016/j.apsusc.2025.163689","DOIUrl":"10.1016/j.apsusc.2025.163689","url":null,"abstract":"<div><div>Ag-W hydrophilic alloy films with different W contents were prepared on soda-lime glass substrates by magnetron sputtering. The effects of W content and film thickness on the microstructure, wettability and the surface energy of Ag-W alloy films were discussed in detail. It is found that the addition of W atoms facilitates the formation of polyhedral Ag nanoparticles on the surface of Ag-W alloy films. Furthermore, as the W content increases, the number of Ag nanoparticles on the surface increases. Atomic force microscopy analysis shows that the surface roughness of the film increases gradually with the increase of W content. It is worth noting that the water contact angle(WCA) of the Ag-78.68 at% W film is only 21.32° due to the rougher surface and the higher surface energy, which is significantly lower than that of pure Ag films and other metal films. In addition, the surface morphology of the alloy film changed significantly with the increase of film thickness, which affected the hydrophilicity. This work provides a straightforward and economical method to prepare hydrophilic alloy films.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"709 ","pages":"Article 163689"},"PeriodicalIF":6.3,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144183761","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 technique of reducing nanotube clustering for enhanced hydrogen evolution: Two-fold precursor mixing and P-doping synergy of carbon nitride nanotubes 一种减少纳米管簇簇以增强析氢的新技术:氮化碳纳米管的双重前驱体混合和p掺杂协同作用
IF 6.7 2区 材料科学
Applied Surface Science Pub Date : 2025-05-30 DOI: 10.1016/j.apsusc.2025.163664
{"title":"A novel technique of reducing nanotube clustering for enhanced hydrogen evolution: Two-fold precursor mixing and P-doping synergy of carbon nitride nanotubes","authors":"","doi":"10.1016/j.apsusc.2025.163664","DOIUrl":"https://doi.org/10.1016/j.apsusc.2025.163664","url":null,"abstract":"This study proposes a novel two-fold precursor mixing and phosphorus (P) doping synergistical technique of synthesizing g-C3N4 nanotubes with enhanced…","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"57 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144176965","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
Giant negative ECE near room temperature and large positive ECE of CoFe2O4-BiFeO3/P(VDF-TrFE) sandwich flexible films CoFe2O4-BiFeO3/P(VDF-TrFE)夹层柔性薄膜在室温下具有较大的负ECE和较大的正ECE
IF 6.3 2区 材料科学
Applied Surface Science Pub Date : 2025-05-30 DOI: 10.1016/j.apsusc.2025.163673
Xiang Lv , Lingfang Xu , Yalong Ge , Tian Liang , Ronghua Qin , Changping Yang
{"title":"Giant negative ECE near room temperature and large positive ECE of CoFe2O4-BiFeO3/P(VDF-TrFE) sandwich flexible films","authors":"Xiang Lv ,&nbsp;Lingfang Xu ,&nbsp;Yalong Ge ,&nbsp;Tian Liang ,&nbsp;Ronghua Qin ,&nbsp;Changping Yang","doi":"10.1016/j.apsusc.2025.163673","DOIUrl":"10.1016/j.apsusc.2025.163673","url":null,"abstract":"<div><div>The electrocaloric effect (ECE) represents an eco-friendly, solid-state cooling technique utilizing a safe and potent electric field to facilitate the refrigeration process. This research demonstrates that incorporating CoFe<sub>2</sub>O<sub>4</sub> (CFO) and BiFeO<sub>3</sub> (BFO) at a 1:1 mass ratio into P(VDF-TrFE) results in notable giant negative ECE at near room temperature and positive ECE in sandwiched composite films. With a 5 wt% addition of CFO and BFO, the composite films exhibited giant adiabatic temperature changes of 11.3 K at 374.4 K and −24 K at 316 K. Using the Landau model, we confirmed the occurrence of both positive and negative ECEs. We predicted an adiabatic temperature change as high as −37.2 K at an electric field of 120 MV m<sup>−1</sup>. The exceptional performance of the flexible, sandwiched composite films is attributed to their optimized microstructure and the strengthened local field around the dipoles, a result of the conductive CoFe<sub>2</sub>O<sub>4</sub> and BiFeO<sub>3</sub> nanoparticles. These dual-functional cooling films provide a means to boost the ECE in flexible materials, holding significant promise for applications in solid-state refrigeration tailored for flexible electronics. Future applications of the composite films may extend to various scenarios beyond the known multiferroic properties of BiFeO<sub>3</sub> and the magnetic characteristics of CoFe<sub>2</sub>O<sub>4</sub>.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"707 ","pages":"Article 163673"},"PeriodicalIF":6.3,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144176972","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
Ultrafast Self-Powered photodetector based on Plasmon-assisted InSe/WSe2 van der Waals heterostructures 基于等离子体辅助InSe/WSe2范德华异质结构的超快自供电光电探测器
IF 6.3 2区 材料科学
Applied Surface Science Pub Date : 2025-05-30 DOI: 10.1016/j.apsusc.2025.163670
Li Li , Zhengjin Weng , Qianqian Wu , Jialing Jian , Liangliang Lin , Xiaofeng Gu , Haiyan Nan , Peng Xiao , Shaoqing Xiao
{"title":"Ultrafast Self-Powered photodetector based on Plasmon-assisted InSe/WSe2 van der Waals heterostructures","authors":"Li Li ,&nbsp;Zhengjin Weng ,&nbsp;Qianqian Wu ,&nbsp;Jialing Jian ,&nbsp;Liangliang Lin ,&nbsp;Xiaofeng Gu ,&nbsp;Haiyan Nan ,&nbsp;Peng Xiao ,&nbsp;Shaoqing Xiao","doi":"10.1016/j.apsusc.2025.163670","DOIUrl":"10.1016/j.apsusc.2025.163670","url":null,"abstract":"<div><div>Photodetectors are vital in military defense, aerospace, and imaging. Two-dimensional transition metal dichalcogenides (TMDs) attract attention for their tunable bandgap and strong light-matter interaction, but their limited thickness restricts light absorption. In this study, the influence of surface plasmon resonance and surface engineering on the InSe/WSe<sub>2</sub> heterostructures optoelectronic properties of the material was systematically explored by modifying the structure with gold nanoparticles (Au NPs) and functionalizing the indium film surface. By integrating Au NPs with the InSe/WSe<sub>2</sub> heterojunction and functionalizing the heterojunction surface using an indium layer, the device exhibited a significant enhancement in light absorption over a broadband spectral range from 447 to 1550 nm. Operating at room temperature and under zero bias voltage, the device showed a considerable improvement in optoelectronic performance compared to the pristine InSe/WSe<sub>2</sub> heterojunction. Specifically, the device achieved a responsivity of 1.39 A/W, a detectivity of 4.23 × 10<sup>11</sup> Jones, and an ultra-fast response time of 2.7 μs. These remarkable performance characteristics, combined with the advantages of scalable and controlled fabrication of metallic nanostructures, along with advancements in 2D material synthesis and transfer techniques, demonstrate significant potential for the large-scale, smart manufacturing of low-power, nanoscale optoelectronic devices.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"707 ","pages":"Article 163670"},"PeriodicalIF":6.3,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144176966","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
Interface-optimized piezoelectric tactile sensor with enhanced sensitivity for arterial pulse wave-enabled blood pressure monitoring 界面优化的压电触觉传感器,增强了动脉脉搏波血压监测的灵敏度
IF 6.3 2区 材料科学
Applied Surface Science Pub Date : 2025-05-30 DOI: 10.1016/j.apsusc.2025.163690
Ming Li , Kaiyuan Lai , Dantong Wang , Yifan Li , Yurong Liu , Ruohe Yao , Xinzhun Chen , Kuiwei Geng
{"title":"Interface-optimized piezoelectric tactile sensor with enhanced sensitivity for arterial pulse wave-enabled blood pressure monitoring","authors":"Ming Li ,&nbsp;Kaiyuan Lai ,&nbsp;Dantong Wang ,&nbsp;Yifan Li ,&nbsp;Yurong Liu ,&nbsp;Ruohe Yao ,&nbsp;Xinzhun Chen ,&nbsp;Kuiwei Geng","doi":"10.1016/j.apsusc.2025.163690","DOIUrl":"10.1016/j.apsusc.2025.163690","url":null,"abstract":"<div><div>Cardiovascular diseases (CVDs) remain the leading cause of mortality worldwide, underscoring the need for continuous, non-invasive monitoring technologies. Here, we present a wearable piezoelectric tactile sensor featuring a mechanically and electrically optimized interface. The device integrates a composite electrode composed of silver nanowires (AgNWs), Lithium Chloride (LiCl)-incorporated cross-linked polyvinyl alcohol (C-PVA(LiCl)), and Polydimethylsiloxane (PDMS), paired with an Mg-doped ZnO/PDMS piezoelectric layer. The C-PVA(LiCl) interlayer enhances stress transfer and charge collection efficiency, as verified by conductive AFM, impedance spectroscopy, and finite element analysis. The sensor achieves a 329 % improvement in sensitivity (308.5  mV·kPa<sup>−1</sup>) over unoptimized designs. It enables accurate acquisition of pulse waveforms and extraction of cardiovascular parameters such as heart rate, pulse period, and pulse wave velocity. Combined with machine learning-based analysis, this approach enables cuff-free blood pressure prediction. This work offers a rational interface design strategy for high-performance sensors and contributes to the development of next-generation wearable platforms for cardiovascular health assessment.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"708 ","pages":"Article 163690"},"PeriodicalIF":6.3,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144183835","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
Significant enhancement of piezoelectric photocatalytic activity in rare earth ions doped BiFeO3 稀土离子掺杂BiFeO3对压电光催化活性的显著增强
IF 6.3 2区 材料科学
Applied Surface Science Pub Date : 2025-05-30 DOI: 10.1016/j.apsusc.2025.163679
Qingqing Zhu , Xiaojuan Zhang , Li Li , Chao Cheng , Jun Zheng , Youmin Guo , Chunchang Wang
{"title":"Significant enhancement of piezoelectric photocatalytic activity in rare earth ions doped BiFeO3","authors":"Qingqing Zhu ,&nbsp;Xiaojuan Zhang ,&nbsp;Li Li ,&nbsp;Chao Cheng ,&nbsp;Jun Zheng ,&nbsp;Youmin Guo ,&nbsp;Chunchang Wang","doi":"10.1016/j.apsusc.2025.163679","DOIUrl":"10.1016/j.apsusc.2025.163679","url":null,"abstract":"<div><div>This study focuses on enhancing the piezoelectric photocatalytic activity of BiFeO<sub>3</sub> through rare earth ion doping. By doping rare earth ions (La, Sm, Ce), the crystal structure, optical properties, and piezoelectric properties of BiFeO<sub>3</sub> are modified. The results show that the doping alters the rhombic structure, reduces the band gap, and enhances light absorption. A synergistic system combining ultraviolet − visible spectral irradiation and a high − frequency ultrasonic field was used. By monitoring the decomposition kinetics of Rhodamine B (RhB) and the generation pathways of free radicals, the multi-field coupling catalytic efficiency of piezoelectric semiconductor materials was systematically quantified. The doping significantly improves the degradation rate, with Bi<sub>0.8</sub>Sm<sub>0.2</sub>FeO<sub>3</sub> showing the best performance. The roles of different radicals in the degradation process are investigated, and the catalyst shows good stability and sustainability after multiple cycles.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"708 ","pages":"Article 163679"},"PeriodicalIF":6.3,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144183824","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
Enhanced flotation separation of ilmenite from titanaugite by novel N-hydroxy-3-(4-methoxyphenyl) acrylamide collector 新型n -羟基-3-(4-甲氧基苯基)丙烯酰胺捕收剂强化钛铁矿与钛辉矿浮选分离
IF 6.3 2区 材料科学
Applied Surface Science Pub Date : 2025-05-30 DOI: 10.1016/j.apsusc.2025.163672
Yao Yu , Zhifeng Zhang , Yijun Cao , Wei Sun , Zhiyong Gao , Haisheng Han , Pan Chen , Jian Cao
{"title":"Enhanced flotation separation of ilmenite from titanaugite by novel N-hydroxy-3-(4-methoxyphenyl) acrylamide collector","authors":"Yao Yu ,&nbsp;Zhifeng Zhang ,&nbsp;Yijun Cao ,&nbsp;Wei Sun ,&nbsp;Zhiyong Gao ,&nbsp;Haisheng Han ,&nbsp;Pan Chen ,&nbsp;Jian Cao","doi":"10.1016/j.apsusc.2025.163672","DOIUrl":"10.1016/j.apsusc.2025.163672","url":null,"abstract":"<div><div>To improve the separation of ilmenite from its associated gangue mineral titanaugite through selective flotation, a novel hydroxamic acid derivative, N-hydroxy-3-(4-methoxyphenyl) acrylamide (HMPA), was successfully synthesized and evaluated as an efficient collector. Comparative flotation tests demonstrated that HMPA outperformed conventional sodium oleate, achieving superior separation efficiency with a TiO<sub>2</sub> concentrate grade of 48.95 % and an impressive recovery rate of 76.0 %. To understand the underlying mechanisms, the interactions between HMPA and the mineral surfaces were investigated meticulously by adsorption capacity tests, contact angle analysis, FTIR, and XPS. The results of contact angle and adsorption measurements intuitively revealed that HMPA exhibited significantly greater adsorption capacity on the ilmenite surface compared to titanaugite. FTIR and XPS analyses indicated that HMPA adsorbed strongly onto the ilmenite surface through chelation with reactive Ti and Fe sites. Density functional theory (DFT) calculations further suggested that HMPA could act as a bidentate ligand, forming a stable five-membered chelate structure through interactions with the Ti and Fe active sites on the ilmenite surface. In conclusion, HMPA demonstrated outstanding collecting ability and selectivity, making it a highly promising collector for ilmenite flotation.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"707 ","pages":"Article 163672"},"PeriodicalIF":6.3,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144183823","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
The chemisorption thermodynamics of O2 and H2O on AFM UO2 surfaces unraveled by DFT + U-D3 study 用DFT + U-D3研究了O2和H2O在AFM UO2表面的化学吸附热力学
IF 6.3 2区 材料科学
Applied Surface Science Pub Date : 2025-05-30 DOI: 10.1016/j.apsusc.2025.163687
Yang Huang , Le Zhang , Hefei Ji , Zhipeng Zhang , Qili Zhang , Bo Sun , Haifeng Liu , Haifeng Song
{"title":"The chemisorption thermodynamics of O2 and H2O on AFM UO2 surfaces unraveled by DFT + U-D3 study","authors":"Yang Huang ,&nbsp;Le Zhang ,&nbsp;Hefei Ji ,&nbsp;Zhipeng Zhang ,&nbsp;Qili Zhang ,&nbsp;Bo Sun ,&nbsp;Haifeng Liu ,&nbsp;Haifeng Song","doi":"10.1016/j.apsusc.2025.163687","DOIUrl":"10.1016/j.apsusc.2025.163687","url":null,"abstract":"<div><div>Unraveling the adsorption mechanism and thermodynamics of O<sub>2</sub> and H<sub>2</sub>O on uranium dioxide surfaces is critical for the nuclear fuel storage and uranium corrosion. Based on the first-principles DFT + U-D3 calculations, we carefully test the effect of antiferromagnetic order arrangements on the thermodynamic stability of UO<sub>2</sub> surfaces and propose the 1k AFM surface computational model. The chemisorption states of O<sub>2</sub> and H<sub>2</sub>O on UO<sub>2</sub>(111) surface, suggested by previous experiments, are accurately calculated for the first time. The adsorption properties of O<sub>2</sub> and H<sub>2</sub>O on UO<sub>2</sub>(111) and (110) surfaces are discussed in detail to reveal the different interaction mechanisms. Combined with <em>ab initio</em> atomistic thermodynamics method, we systematically calculate the chemisorption phase diagram and isotherm of O<sub>2</sub> and H<sub>2</sub>O on UO<sub>2</sub> surfaces. Due to the different intermolecular interactions, the monolayer and multilayer adsorption models are identified for O<sub>2</sub> and H<sub>2</sub>O, respectively. This study has comprehensively revealed the different adsorption mechanisms of O<sub>2</sub> and H<sub>2</sub>O on UO<sub>2</sub> surfaces, bridging the electronic structure calculations to the interpretation of experimental results and providing a solid foundation for future theoretical studies of uranium corrosion mechanism in humid air.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"708 ","pages":"Article 163687"},"PeriodicalIF":6.3,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144183828","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
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