Applied Surface Science最新文献_第3页

Comparative study on hydration shell structure and wettability characteristics of Quartz, Feldspar, and muscovite surfaces 石英、长石和白云母表面水化壳结构及润湿性的比较研究

IF 6.7 2区材料科学

Applied Surface Science Pub Date : 2025-10-12 DOI: 10.1016/j.apsusc.2025.164865

Lingfeng Shen, Jinghua Huang, Rui Xu, Wei Sun, Li Wang

{"title":"Comparative study on hydration shell structure and wettability characteristics of Quartz, Feldspar, and muscovite surfaces","authors":"Lingfeng Shen, Jinghua Huang, Rui Xu, Wei Sun, Li Wang","doi":"10.1016/j.apsusc.2025.164865","DOIUrl":"https://doi.org/10.1016/j.apsusc.2025.164865","url":null,"abstract":"Solid–liquid interfaces of silicate minerals, particularly mineral–water interfacial interactions, have been found to directly influence the processes of mineral material modification, ion transport, and flotation separation. We systematically investigated the effects of surfactants on the hydration shells of quartz, feldspar, and muscovite based on large-scale molecular dynamic simulations, flotation kinetics, and contact angle. Muscovite exhibited a comparatively thicker hydration shell with looser water molecule arrangement and greater hydrophilicity than those of quartz and feldspar, which may lead to a much lower contact angle of 9.48°. The contact angles of the three minerals increased rapidly with the addition of dodecylamine (DDA). However, the adsorption of DDA on the silicate minerals formed holes through its hydrophobic alkyl chains, indicating that the hydration shells would return to their original states after removal of DDA. Feldspar and muscovite had similar flotation constants, whereas those of muscovite and quartz were distinct, which may be attributed to the difference in the adsorption sites of DDA on the minerals and the density and orientation of water molecules in their hydration shells. This study provides a comparative analysis of the hydration shell features between the silicate minerals, establishing a new perspective for understanding the interfacial phenomena in a mineral–aqueous solution.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"19 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145282826","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 adhesion of PTFE with ultra-low dielectric constant by a non-destructive surface treatment 通过非破坏性表面处理，以超低介电常数增强聚四氟乙烯的附着力

IF 6.7 2区材料科学

Applied Surface Science Pub Date : 2025-10-12 DOI: 10.1016/j.apsusc.2025.164878

Jianbo Wang, Yong Fan, Yuliang Yao, Liyu Hao, Peipei Wang, Engang Fu

{"title":"Enhanced adhesion of PTFE with ultra-low dielectric constant by a non-destructive surface treatment","authors":"Jianbo Wang, Yong Fan, Yuliang Yao, Liyu Hao, Peipei Wang, Engang Fu","doi":"10.1016/j.apsusc.2025.164878","DOIUrl":"https://doi.org/10.1016/j.apsusc.2025.164878","url":null,"abstract":"With the rapid development of communication technology, low dielectric constant (low-k) materials have become increasingly important. Polytetrafluoroethylene (PTFE) stands out due to its ultra-low dielectric constant. However, the low surface tension of PTFE results in insufficient peeling strength with copper foil, limiting its application in integrated circuits. In this study, a novel strategy involving the use of a SiO2 emulsion and Ar plasma treatment is developed to enhance the peeling strength between PTFE and copper foil while maintaining the low dielectric constant of PTFE. The results show that the peeling strength between the PTFE membrane and copper foil is significantly improved, reaching 0.98 N/mm after three treatments, while the dielectric constant of the PTFE membrane remained low at 2.08 (1.98 without treating) and 1.99 (2.01 without treating) at 2.5 GHz and 5 GHz, respectively, lower than the dielectric constant of PI (∼3.4), the most commonly used dielectric materials of cover layers on flexible printed circuit (FPC) today. The elongation at break of the PTFE membrane also maintained at 122.4 %. The formation of Si-O-C bonds played a crucial role in enhancing the peeling strength, providing a strong and stable interface between the PTFE membrane and the copper foil.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"52 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145282827","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

Correlation between interlayer thickness and diamond/Cu interfacial thermal conductivity at the nanoscale 层间厚度与纳米级金刚石/Cu界面导热系数的关系

IF 6.7 2区材料科学

Applied Surface Science Pub Date : 2025-10-12 DOI: 10.1016/j.apsusc.2025.164882

Zihao Yang, Jinglong Zhang, Yu Ma, Huangshuai Zhang, Zhanqiu Tan, Wenqi Zhang, Hang Zhang

{"title":"Correlation between interlayer thickness and diamond/Cu interfacial thermal conductivity at the nanoscale","authors":"Zihao Yang, Jinglong Zhang, Yu Ma, Huangshuai Zhang, Zhanqiu Tan, Wenqi Zhang, Hang Zhang","doi":"10.1016/j.apsusc.2025.164882","DOIUrl":"https://doi.org/10.1016/j.apsusc.2025.164882","url":null,"abstract":"To elucidate the correlation between the interlayer thickness and the interfacial thermal conductivity (ITC) of the diamond/Cu interface at the nanoscale, diamond/W(WC)/Cu nanolayered structures with varying interlayer thicknesses were prepared by magnetron sputtering, and their ITC was directly measured by time-domain thermoreflectance (TDTR) system. The results indicate that an excessively thin interlayer enhances interfacial scattering, thereby shortening the effective mean free path (MFP) of hot carriers, which suppresses thermal transport and limits the overall thermal conductivity. When the interlayer thickness approaches the MFP of hot carriers, the significantly reduced interfacial scattering promotes cross-interface transport, resulting in peak ITC of 101.5 MW/(m2·K) for W (20 nm) and 88 MW/(m2·K) for WC (15 nm), respectively. However, further increasing the interlayer thickness introduces considerable bulk thermal resistance and defect scattering, which decreases the transport efficiency of hot carriers and ultimately reduces the ITC at the diamond/Cu interface.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"96 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145283103","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

Cost-effective and efficient degradation of dissolved organic pollutants via intrinsic synergistic adsorption-photocatalysis of commercial activated carbon fiber 通过商品活性炭纤维内在的协同吸附-光催化，经济高效地降解溶解的有机污染物

IF 6.7 2区材料科学

Applied Surface Science Pub Date : 2025-10-12 DOI: 10.1016/j.apsusc.2025.164871

Hongyun Ren, Xia Qin, Xujie Lan, Xingwei Tao, Shan Wang, Mai Wang, Xiao Guo

{"title":"Cost-effective and efficient degradation of dissolved organic pollutants via intrinsic synergistic adsorption-photocatalysis of commercial activated carbon fiber","authors":"Hongyun Ren, Xia Qin, Xujie Lan, Xingwei Tao, Shan Wang, Mai Wang, Xiao Guo","doi":"10.1016/j.apsusc.2025.164871","DOIUrl":"https://doi.org/10.1016/j.apsusc.2025.164871","url":null,"abstract":"This study explores the intrinsic photocatalytic activity of viscose-based activated carbon fibers (ACFs) and their synergistic adsorption-photocatalysis mechanism under visible light. Two commercial ACFs were pretreated, with one further oxidized using nitric acid. Tetracycline (TC) served as the model pollutant. Results revealed that adsorption capacity was positively correlated with defect density, while photocatalytic performance depended on the sp2-hybridized carbon content. After 90 min, TC removal efficiencies for adsorption and combined adsorption-photocatalysis were 17.6 %/91.3 % and 7.3 %/85.5 %, respectively. Excellent mineralization was also achieved, with COD/TOC removal rates of 85.1 %/85.4 % and 73.4 %/75 %. ACFs maintained high TC degradation over a wide pH range (3–9), and the superior sample achieved 99.4 % TC removal within 20 min at an aeration rate of 1.0 L/min. <img alt=\"radical dot\" src=\"https://sdfestaticassets-us-east-1.sciencedirectassets.com/shared-assets/55/entities/rad.gif\" style=\"vertical-align:middle\"/>OH and <img alt=\"radical dot\" src=\"https://sdfestaticassets-us-east-1.sciencedirectassets.com/shared-assets/55/entities/rad.gif\" style=\"vertical-align:middle\"/>O2− were identified as the dominant reactive oxygen species. The materials exhibited excellent regeneration capability through high-temperature calcination. Practical application tests confirmed their effectiveness under sunlight and against a range of organic pollutants. These results highlight the potential of pristine viscose-based ACFs as low-cost, sustainable materials for advanced wastewater treatment.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"27 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145282825","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

Elucidate confinement effect of pore defect in activated carbon supercapacitors by first-principles calculation 用第一性原理计算阐明活性炭超级电容器孔隙缺陷的约束效应

IF 6.7 2区材料科学

Applied Surface Science Pub Date : 2025-10-12 DOI: 10.1016/j.apsusc.2025.164876

Wanru Jia, Zonglin Yi, Weiyan Hou, Hongtao Yu, Lijing Xie, Zhuo Liu, Fangyuan Su

{"title":"Elucidate confinement effect of pore defect in activated carbon supercapacitors by first-principles calculation","authors":"Wanru Jia, Zonglin Yi, Weiyan Hou, Hongtao Yu, Lijing Xie, Zhuo Liu, Fangyuan Su","doi":"10.1016/j.apsusc.2025.164876","DOIUrl":"https://doi.org/10.1016/j.apsusc.2025.164876","url":null,"abstract":"The performance of activated carbon-based supercapacitors is profoundly influenced by their nanoporous structure, yet the charge storage mechanisms within confined spaces remain incompletely understood. In this study, we construct fully self-passivated graphene pore defect models to simulate the orifice structure of KOH-activated activated carbon. Using first-principles calculations, we elucidate the confinement behavior of organic electrolyte components within the pores and identify three distinct confinement states from a thermodynamic perspective: surface adsorption, in-pore strong confinement, and in-pore weak confinement. Crucially, we discover that strong confinement induces specific adsorption behaviors, leading to molecular distortion and even decomposition of electrolytes (e.g., bond alteration in acetonitrile, decomposition of BF4−). These phenomena may potentially enhance capacitance through induced pseudocapacitive effects, but also risk triggering side reactions that cause pore blockage and accelerated device failure. This work clarifies the dual role of the confinement effect at the atomic level, for both charge storage and device degradation, providing theoretical guidance for the design of high-performance carbon electrodes.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"7 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145282828","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

Distinctive features of structural evolution and thermodynamic response in wide-bandgap semiconductors driven by intense electronic excitation 强电子激发下宽禁带半导体结构演化和热力学响应的独特特征

IF 6.7 2区材料科学

Applied Surface Science Pub Date : 2025-10-12 DOI: 10.1016/j.apsusc.2025.164873

Xinqing Han, Yong Liu, Eva Zarkadoula, Miguel L. Crespillo, Wenxiang Mu, Peng Liu

{"title":"Distinctive features of structural evolution and thermodynamic response in wide-bandgap semiconductors driven by intense electronic excitation","authors":"Xinqing Han, Yong Liu, Eva Zarkadoula, Miguel L. Crespillo, Wenxiang Mu, Peng Liu","doi":"10.1016/j.apsusc.2025.164873","DOIUrl":"https://doi.org/10.1016/j.apsusc.2025.164873","url":null,"abstract":"Radiation-tolerant material selection requires balancing lattice rigidity, defect dynamics, and electronic stability, as shown by covalent SiC outperforming ionic Ga2O3 and GaN under extreme environments. Responding to intense electronic excitation, irradiation-driven phase segregation (β → δ/κ in Ga2O3) and core–shell track (disordered structure in GaN), accompanied by elemental redistribution, contrastingly, exceptional radiation tolerance manifested by comparatively minimal lattice distortion (0.17 % strain variation) was demonstrated in SiC. These differential responses are primarily attributed to two fundamental mechanisms: (i) thermodynamic driving forces governing defect migration and phase separation, and (ii) the synergistic effects of robust covalent bonding composition coupled with efficient defect recombination processes. The stronger electron–phonon (e-ph) coupling in Ga2O3 (4.34 × 1018 W m−3 K−1) and GaN (3.55 × 1018 W m−3 K−1) enhances lattice energy deposition, triggering thermal spikes (ΔT ≫ Tm) and structural transition behaviors, whereas weaker e-ph coupling in SiC (3.69 × 1018 W m−3 K−1), relatively high thermodynamic parameters and efficient energy dissipation suppress thermal spikes to maintaining lattice integrity. The photoresponse degradation driven by enhanced radiative recombination is dominant in N-doped SiC, while V-doped systems achieve defect-mediated photoconduction optimization characterized by abrupt current transitions, matching fluorescence yield evolutions, and directly connecting defect engineering to optoelectronic performance.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"24 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145283106","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

Construction of g-C3N4/CdS-Cu Z-scheme heterojunction with reactive oxygen species compensation function and analysis of its photocatalytic antibacterial mechanism 具有活性氧补偿功能的g-C3N4/CdS-Cu Z-scheme异质结的构建及其光催化抗菌机理分析

IF 6.7 2区材料科学

Applied Surface Science Pub Date : 2025-10-12 DOI: 10.1016/j.apsusc.2025.164880

Guanbin Wen, Bin Zhang, Yingzeng Zhang, Qing Wang, Qianqian Guo, Qisheng Wang, Zhengfang Yang, Xiao Wang, Yushu He, Donghui Yang, Luyun Xu

{"title":"Construction of g-C3N4/CdS-Cu Z-scheme heterojunction with reactive oxygen species compensation function and analysis of its photocatalytic antibacterial mechanism","authors":"Guanbin Wen, Bin Zhang, Yingzeng Zhang, Qing Wang, Qianqian Guo, Qisheng Wang, Zhengfang Yang, Xiao Wang, Yushu He, Donghui Yang, Luyun Xu","doi":"10.1016/j.apsusc.2025.164880","DOIUrl":"https://doi.org/10.1016/j.apsusc.2025.164880","url":null,"abstract":"Photocatalytic antibacterial materials, which kill bacteria by generating reactive oxygen species (ROS) without relying on metal ion components, offer higher safety and environmental friendliness, making them a key focus of current antibacterial research. Traditional photocatalytic materials exhibit limited responsiveness to visible light, and their antibacterial efficacy diminishes when the generation of ROS is suppressed. Therefore, this study developed a g-C3N4/CdS-Cu Z-scheme heterojunction with strong visible light responsiveness, enabling the generation of alternative ROS when one type is inhibited. The material exhibited excellent antibacterial performance under visible light, with antimicrobial rates of 95.46 % and 95.91 % against E. coli and S. aureus, respectively. Microstructural and photoelectric analyses confirmed that the material possessed a tightly coupled two-dimensional heterostructure with full-spectrum absorption capacity and efficient separation of photogenerated charge carriers. Additionally, density functional theory (DFT) calculations revealed changes in electron transfer pathways and energy band structure, further supporting the proposed antibacterial mechanism. In practical application tests, g-C3N4/CdS-Cu showed good performance in water treatment. This study on the “ROS compensation” mechanism provides a theoretical basis for the development of advanced photocatalytic antibacterial materials and expands their application range.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"19 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145283656","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

Transfer method effects on graphene/α-germanium selenide heterostructures: Toward strain and interfacial interactions in bandgap modulation 传递方法对石墨烯/α-硒化锗异质结构的影响：带隙调制中的应变和界面相互作用

IF 6.7 2区材料科学

Applied Surface Science Pub Date : 2025-10-12 DOI: 10.1016/j.apsusc.2025.164872

Zhen Jiao, Qijun Liu, Lijie Zhang, Harold J.W. Zandvliet

{"title":"Transfer method effects on graphene/α-germanium selenide heterostructures: Toward strain and interfacial interactions in bandgap modulation","authors":"Zhen Jiao, Qijun Liu, Lijie Zhang, Harold J.W. Zandvliet","doi":"10.1016/j.apsusc.2025.164872","DOIUrl":"https://doi.org/10.1016/j.apsusc.2025.164872","url":null,"abstract":"Two-dimensional van der Waals (vdW) materials with an intrinsic bandgap offer promising platforms for integrating graphene into functional heterostructures. In this study, we investigated the relative roles of strain and interfacial interactions in modulating the electronic band structure of graphene within a vdW heterostructure. Our model system is graphene on α-germanium selenide (α-GeSe). By comparing solvent and thermal transfer methods, we explore how fabrication conditions impact the structure and band characteristics of the resulting heterostructures. Scanning probe microscopy and first-principles calculations reveal that solvent-based transfer preserves the substrate integrity and the intrinsic electronic structure of graphene, yielding a novel parallelogram moiré pattern. In contrast, the thermal transfer induces oxidation of Ge and formation of rhombus-shaped etch pits, which locally strain the graphene layer and result in a measurable bandgap. Meanwhile, spatial doping variations are primarily governed by charge transfer effects due to interface interaction. Our findings demonstrate that strain, rather than interlayer coupling, is the dominant mechanism for bandgap modulation in graphene/α-GeSe heterostructure. This work underscores the critical role of transfer techniques in engineering the properties of 2D van der Waals heterojunctions and establishes α-GeSe as a promising, tunable substrate for future graphene-based electronic and optoelectronic applications.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"125 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145283105","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

Effects of high-efficiency depressant carboxymethyl chitosan on the flotation separation of fine-grained ilmenite and titanaugite: Experimental investigation and mechanism analysis 高效抑制剂羧甲基壳聚糖对细粒钛铁矿和钛辉矿浮选分离的影响：实验研究及机理分析

IF 6.7 2区材料科学

Applied Surface Science Pub Date : 2025-10-11 DOI: 10.1016/j.apsusc.2025.164881

Jiaqiao Yuan, Hongyu Lu, Xiang Gong, Jian Liu, Hao Lai, Shaojun Bai, Dandan Wu, Yongxing Zheng

{"title":"Effects of high-efficiency depressant carboxymethyl chitosan on the flotation separation of fine-grained ilmenite and titanaugite: Experimental investigation and mechanism analysis","authors":"Jiaqiao Yuan, Hongyu Lu, Xiang Gong, Jian Liu, Hao Lai, Shaojun Bai, Dandan Wu, Yongxing Zheng","doi":"10.1016/j.apsusc.2025.164881","DOIUrl":"https://doi.org/10.1016/j.apsusc.2025.164881","url":null,"abstract":"This study employs carboxymethyl chitosan (CMCS) as a green depressant and systematically investigates its effect on the flotation separation of fine-grained ilmenite and titanaugite. Flotation tests demonstrated that in NaOL system, adding CMCS could achieve a concentrate with 33.09% TiO2 grade and 61.41% recovery, successfully realizing efficient separation of fine-grained ilmenite and titanaugite. Through Zeta potential measurements, FTIR spectroscopy, XPS analysis, ToF-SIMS, turbidity tests, and optical microscopy observations, combined with DFT calculations, the selective depression mechanism of CMCS was elucidated. The findings suggested that the –NH2 and –COO- groups in CMCS were adsorbed onto Ca and Mg sites on the titanaugite surface through hydrogen bonding and chemical adsorption, forming a stable hydrophilic layer, while selectively inducing the flocculation of fine-particle titanaugite. In contrast, CMCS exhibited weaker interaction with ilmenite, allowing ilmenite to be effectively collected by NaOL. DFT calculations further confirmed that the N and O atoms in CMCS’s dual functional groups (–NH2 and –COO-) formed chemical bonds with Ca and Mg atoms on the titanaugite surface through electron transfer and orbital hybridization, significantly enhancing the stability of binding. Therefore, CMCS demonstrated remarkable depression performance in the flotation separation of fine-grained ilmenite and titanaugite through selective chemisorption and bridging flocculation.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"96 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145282831","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

Evidence for the dynamic change of surface structure of Cu-Al spinel: a DFT study Cu-Al尖晶石表面结构动态变化的证据：DFT研究

IF 6.7 2区材料科学

Applied Surface Science Pub Date : 2025-10-11 DOI: 10.1016/j.apsusc.2025.164877

Xia Wang, Zilin Zhang, Jiao Han, Caishun Zhang, Daosheng Liu, Honghao Wang, Min Su, Yajie Liu, Lei Zhang, Zhixian Gao

{"title":"Evidence for the dynamic change of surface structure of Cu-Al spinel: a DFT study","authors":"Xia Wang, Zilin Zhang, Jiao Han, Caishun Zhang, Daosheng Liu, Honghao Wang, Min Su, Yajie Liu, Lei Zhang, Zhixian Gao","doi":"10.1016/j.apsusc.2025.164877","DOIUrl":"https://doi.org/10.1016/j.apsusc.2025.164877","url":null,"abstract":"Using density functional theory with dispersion correction and U-parameter (DFT + U-D3) method, the Cu release process from spinel structure is simulated by stepwise removal of CuO from spinel-structured Cu16Al32O64, forming Cu16-nAl32O64-n with CuO defects (VCuO)n (n = 1–8). The stepwise formation energies of the Cu16-nAl32O64-n exhibit a complex variation trend with the increasing n, revealing an initial decline from n = 1 to n = 4 and increase with n = 5–7 followed by sharp decrease at n = 8. Interestingly, the stepwise formation energies even become negative (−0.26 eV for n = 4 and −1.63 eV for n = 8, respectively). Hence, the total formation energies of the Cu16-nAl32O64-n system demonstrate an increasing trend with two energy reductions at n = 4 and n = 8, respectively. It was also found that the formation of CuO defect induced significant changes in the cationic coordination environment, leading to atomic rearrangement and lattice distortion. As the number of defects increases, the coordination number of some Al atoms decreases from hexa-coordination to lower-coordinations (primarily tetra-coordination, followed by penta-coordination and rarely tri-coordination).The findings of this study are consistent with the experimental data obtained during the sustained release catalysis, validating the dynamic changes in the surface structure during the catalytic process and laying a foundation for further research on the releasing mechanism of Cu-Al spinel.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"77 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145282832","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