Pub Date : 2026-05-30Epub Date: 2026-01-27DOI: 10.1016/j.apsusc.2026.166104
Maja Lidström Uusitalo , Michal Strach , Mats Hulander , Martin Andersson
Materials based on solid-supported nanoparticles are used in a range of applications, spanning from catalysis to sensing. Controlling the inter-nanoparticle distance is essential in property optimization of these materials. To achieve such control, nanoparticle gradient surfaces, where nanoparticles are attached in a number density gradient on the support, show great promise. This study presents a tunable method for the preparation of gold nanorod gradient surfaces, exploiting nanoparticle adsorption kinetics to control the surface coverage. The method involves immersing a mercapto silane-functionalized substrate in a gold nanorod suspension, which is then withdrawn at a fixed rate. We show that the gradient dynamics can be tuned by changing the withdrawal rate, and that the gradients exhibit a linear increase in surface coverage along the distance of the support. The changes in optical properties and influence of plasmon coupling with the surface coverage of gold nanorods were evaluated using extinction spectroscopy. Additionally, by assessing the photothermal properties of the gradients upon irradiation with a near-infrared laser, through thermal imaging and in situ X-ray diffraction, we show that a temperature gradient is achieved, correlating with the increased surface coverage of gold nanorods.
{"title":"Gold nanorod gradient surfaces","authors":"Maja Lidström Uusitalo , Michal Strach , Mats Hulander , Martin Andersson","doi":"10.1016/j.apsusc.2026.166104","DOIUrl":"10.1016/j.apsusc.2026.166104","url":null,"abstract":"<div><div>Materials based on solid-supported nanoparticles are used in a range of applications, spanning from catalysis to sensing. Controlling the inter-nanoparticle distance is essential in property optimization of these materials. To achieve such control, nanoparticle gradient surfaces, where nanoparticles are attached in a number density gradient on the support, show great promise. This study presents a tunable method for the preparation of gold nanorod gradient surfaces, exploiting nanoparticle adsorption kinetics to control the surface coverage. The method involves immersing a mercapto silane-functionalized substrate in a gold nanorod suspension, which is then withdrawn at a fixed rate. We show that the gradient dynamics can be tuned by changing the withdrawal rate, and that the gradients exhibit a linear increase in surface coverage along the distance of the support. The changes in optical properties and influence of plasmon coupling with the surface coverage of gold nanorods were evaluated using extinction spectroscopy. Additionally, by assessing the photothermal properties of the gradients upon irradiation with a near-infrared laser, through thermal imaging and <em>in situ</em> X-ray diffraction, we show that a temperature gradient is achieved, correlating with the increased surface coverage of gold nanorods.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"729 ","pages":"Article 166104"},"PeriodicalIF":6.9,"publicationDate":"2026-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146072554","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}
Pub Date : 2026-05-30Epub Date: 2026-02-05DOI: 10.1016/j.apsusc.2026.166209
Fei-Yu Hu , Zu-Tao Pan , Ling-Bin Kong
Carbon materials have garnered significant attention due to their low cost and structural tunability. This study developed an amorphous carbon (A-C) material suitable for sodium-ion batteries (SIBs) using industrially producible dicyandiamide-formaldehyde resin (DFR) as a precursor. To address challenges such as low carbon yield, severe high-temperature pyrolysis, and insufficient sodium storage sites, a three-dimensional cross-linked network was constructed by introducing polyacrylate. Combined with a metal ion etching strategy, this approach effectively expanded the carbon interlayer spacing, enriched active sites, and formed a high-specific-surface-area, hierarchical porous structure. Benefiting from these structural advantages, the A-C anode exhibits outstanding sodium storage performance: The initial coulombic efficiency was 90.11% and the reversible specific capacity remained at 348.9 mAhg−1 after 500 cycles at 2 Ag−1. The symmetric full cell assembled with this anode retains a capacity of 246 Whkg−1 after 1500 cycles, achieving a capacity retention rate of 85.3%. This study provides a simple, scalable synthetic pathway for developing high-performance carbon anodes, significantly advancing the practical application of SIBs.
{"title":"Nitrogen-rich porous carbon for long-lived sodium-ion batteries: An efficient strategy based on interpenetrating polymers","authors":"Fei-Yu Hu , Zu-Tao Pan , Ling-Bin Kong","doi":"10.1016/j.apsusc.2026.166209","DOIUrl":"10.1016/j.apsusc.2026.166209","url":null,"abstract":"<div><div>Carbon materials have garnered significant attention due to their low cost and structural tunability. This study developed an amorphous carbon (A-C) material suitable for sodium-ion batteries (SIBs) using industrially producible dicyandiamide-formaldehyde resin (DFR) as a precursor. To address challenges such as low carbon yield, severe high-temperature pyrolysis, and insufficient sodium storage sites, a three-dimensional cross-linked network was constructed by introducing polyacrylate. Combined with a metal ion etching strategy, this approach effectively expanded the carbon interlayer spacing, enriched active sites, and formed a high-specific-surface-area, hierarchical porous structure. Benefiting from these structural advantages, the A-C anode exhibits outstanding sodium storage performance: The initial coulombic efficiency was 90.11% and the reversible specific capacity remained at 348.9 mAhg<sup>−1</sup> after 500 cycles at 2 Ag<sup>−1</sup>. The symmetric full cell assembled with this anode retains a capacity of 246 Whkg<sup>−1</sup> after 1500 cycles, achieving a capacity retention rate of 85.3%. This study provides a simple, scalable synthetic pathway for developing high-performance carbon anodes, significantly advancing the practical application of SIBs.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"729 ","pages":"Article 166209"},"PeriodicalIF":6.9,"publicationDate":"2026-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146122215","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}
Pub Date : 2026-05-30Epub Date: 2026-02-04DOI: 10.1016/j.apsusc.2026.166206
Xiaobing Xu , Haoyuan Wei , Qing Luo , Haifeng Chu , Xueming Liu , Yanru Jiang , Yulan Zhu , Lei Zhang , Min Zhang , Shiming Yan , Zhigang Zhang , Peng Zhan , Xinglong Wu
Since the modulation of electron distribution in metal active sites plays a vital role to boost the catalytic activity, it is essential to optimize hydrogen adsorption by p-d orbital coupling for efficient hydrogen evolution catalysis. Herein, we employ a hydrothermal approach and carburization treatments to prepare the C-doped Ni3S2 nanoarrays on the Nickel Foam substrate (C-Ni3S2/NF). Density functional theoretical (DFT) analysis reveals optimal carbon doped could induce p-d orbital coupling between Ni 3d and S 2p orbital in C-Ni3S2, which can optimize the electrons states density of the dominated Ni atoms and lower the Gibbs free energy of hydrogen adsorption (ΔGH*) simultaneously. As a result, an overpotential of 38 mV at 10 mA cm−2 and Tafel slope down to 47 mV dec−1 suggest the C-Ni3S2/NF with 6% C doped owns an enhanced alkaline hydrogen evolution reaction. This study would offer a perception into the logical design of nonprecious-metal catalysis with high electrocatalytic activities for practical applications via p-d orbital coupling.
{"title":"p-d orbital hybridization induced by carbon-doped of nickel sulfides for enhanced hydrogen evolution reaction","authors":"Xiaobing Xu , Haoyuan Wei , Qing Luo , Haifeng Chu , Xueming Liu , Yanru Jiang , Yulan Zhu , Lei Zhang , Min Zhang , Shiming Yan , Zhigang Zhang , Peng Zhan , Xinglong Wu","doi":"10.1016/j.apsusc.2026.166206","DOIUrl":"10.1016/j.apsusc.2026.166206","url":null,"abstract":"<div><div>Since the modulation of electron distribution in metal active sites plays a vital role to boost the catalytic activity, it is essential to optimize hydrogen adsorption by p-d orbital coupling for efficient hydrogen evolution catalysis. Herein, we employ a hydrothermal approach and carburization treatments to prepare the C-doped Ni<sub>3</sub>S<sub>2</sub> nanoarrays on the Nickel Foam substrate (C-Ni<sub>3</sub>S<sub>2</sub>/NF). Density functional theoretical (DFT) analysis reveals optimal carbon doped could induce p-d orbital coupling between Ni 3d and S 2p orbital in C-Ni<sub>3</sub>S<sub>2</sub>, which can optimize the electrons states density of the dominated Ni atoms and lower the Gibbs free energy of hydrogen adsorption (ΔG<sub>H*</sub>) simultaneously. As a result, an overpotential of 38 mV at 10 mA cm<sup>−2</sup> and Tafel slope down to 47 mV dec<sup>−1</sup> suggest the C-Ni<sub>3</sub>S<sub>2</sub>/NF with 6% C doped owns an enhanced alkaline hydrogen evolution reaction. This study would offer a perception into the logical design of nonprecious-metal catalysis with high electrocatalytic activities for practical applications via p-d orbital coupling.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"729 ","pages":"Article 166206"},"PeriodicalIF":6.9,"publicationDate":"2026-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146122218","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}
Pub Date : 2026-05-30Epub Date: 2026-02-04DOI: 10.1016/j.apsusc.2026.166207
Mark Rigel R. Ali , Reymark D. Maalihan , Rebekah C. Wilson , Eugene B. Caldona
The development of corrosion-protective coatings combining barrier durability with active interfacial control remains a challenge in achieving long-term sustainability for metallic infrastructure. This study introduces an elastomer-modified perfluorocyclobutyl (EPFCB) fluoropolymer composite incorporating redox-active polyaniline (PANI) as a multifunctional filler to achieve both barrier and self-passivating protection. At moderate loading (∼0.5 wt%), PANI optimizes mechanical compliance and adhesion while maintaining the low surface energy and dielectric stability of the EPFCB matrix, providing a robust foundation for active corrosion control. Macroscopic performance, evaluated by electrochemical impedance spectroscopy, potentiodynamic polarization, cyclic corrosion, and UV weathering, was correlated with interfacial chemistry and morphology through complementary spectroscopic and microscopic analyses. The results show that well-dispersed PANI domains establish localized redox equilibria (emeraldine salt ⇄ emeraldine base) that regulate Fe oxidation and promote a uniform, continuous Fe(III)-rich passive layer at early corrosion sites, as verified by surface spectroscopy and potential mapping. The optimal formulation exhibited sustained impedance above 108 Ω·cm2 after 30 d in 3.5 wt% NaCl solution, minimal rust creep, and improved UV stability, outperforming both neat EPFCB and higher PANI loadings. These findings demonstrate that sub-percolation PANI incorporation transforms an inert fluoropolymer barrier into a hybrid, self-regulating coating system, bridging passive protection and dynamic interfacial passivation.
{"title":"Self-regenerating passivation of redox-responsive polyaniline in elastomer-modified perfluorocyclobutyl polymer coatings","authors":"Mark Rigel R. Ali , Reymark D. Maalihan , Rebekah C. Wilson , Eugene B. Caldona","doi":"10.1016/j.apsusc.2026.166207","DOIUrl":"10.1016/j.apsusc.2026.166207","url":null,"abstract":"<div><div>The development of corrosion-protective coatings combining barrier durability with active interfacial control remains a challenge in achieving long-term sustainability for metallic infrastructure. This study introduces an elastomer-modified perfluorocyclobutyl (EPFCB) fluoropolymer composite incorporating redox-active polyaniline (PANI) as a multifunctional filler to achieve both barrier and self-passivating protection. At moderate loading (∼0.5 wt%), PANI optimizes mechanical compliance and adhesion while maintaining the low surface energy and dielectric stability of the EPFCB matrix, providing a robust foundation for active corrosion control. Macroscopic performance, evaluated by electrochemical impedance spectroscopy, potentiodynamic polarization, cyclic corrosion, and UV weathering, was correlated with interfacial chemistry and morphology through complementary spectroscopic and microscopic analyses. The results show that well-dispersed PANI domains establish localized redox equilibria (emeraldine salt ⇄ emeraldine base) that regulate Fe oxidation and promote a uniform, continuous Fe(III)-rich passive layer at early corrosion sites, as verified by surface spectroscopy and potential mapping. The optimal formulation exhibited sustained impedance above 10<sup>8</sup> Ω·cm<sup>2</sup> after 30 d in 3.5 wt% NaCl solution, minimal rust creep, and improved UV stability, outperforming both neat EPFCB and higher PANI loadings. These findings demonstrate that sub-percolation PANI incorporation transforms an inert fluoropolymer barrier into a hybrid, self-regulating coating system, bridging passive protection and dynamic interfacial passivation.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"729 ","pages":"Article 166207"},"PeriodicalIF":6.9,"publicationDate":"2026-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146122219","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}
Pub Date : 2026-05-30Epub Date: 2026-02-05DOI: 10.1016/j.apsusc.2026.166215
Jialin Lu , Jiazheng Zhang , Daokui Yang , Zhanlong Song , Wenlong Wang , Yibo Gao , Yanpeng Mao
Faced with global energy and environmental crises, developing novel and efficient photocatalysts to enhance the efficiency of photocatalytic water splitting for hydrogen production represents a crucial solution to future energy challenges. However, photocatalytic reactions involve multiple steps, and a slow rate in any one step can limit the overall rate of the photocatalytic reaction system. In this study, a novel MnCo2O4 and carbon dot (CDs) co-modified nanoflake g-C3N4 (MnCo2O4/NCN-CDs) composite photocatalyst was synthesized via a simple method, achieving synergistic optimization of multiple steps. The as-prepared MnCo2O4/NCN-CDs catalyst exhibits a higher photocatalytic water splitting H2 production rate than pristine nanoflake g-C3N4 (NCN), and tests under complex conditions further confirm its potential for practical application. Targeted characterization analyses verify two key mechanisms: the S-scheme charge transfer mechanism in the MnCo2O4/NCN system and the optimization of surface properties by CDs. Additionally, variable-controlled experiments clarify the positive role of MnCo2O4′s photothermal effect in broadening the spectral utilization range and enhancing catalytic activity. This study, for the first time, proposes a synergistic modification strategy that simultaneously optimizes three critical processes in photocatalysis (light utilization, carrier separation and transfer, and surface redox reactions), providing a paradigm for the design of high-performance photocatalysts.
{"title":"Synergistic modification of g-C3N4-based photocatalysts with MnCo2O4 and carbon dots for optimizing multiple processes in photocatalytic H2 production","authors":"Jialin Lu , Jiazheng Zhang , Daokui Yang , Zhanlong Song , Wenlong Wang , Yibo Gao , Yanpeng Mao","doi":"10.1016/j.apsusc.2026.166215","DOIUrl":"10.1016/j.apsusc.2026.166215","url":null,"abstract":"<div><div>Faced with global energy and environmental crises, developing novel and efficient photocatalysts to enhance the efficiency of photocatalytic water splitting for hydrogen production represents a crucial solution to future energy challenges. However, photocatalytic reactions involve multiple steps, and a slow rate in any one step can limit the overall rate of the photocatalytic reaction system. In this study, a novel MnCo<sub>2</sub>O<sub>4</sub> and carbon dot (CDs) co-modified nanoflake g-C<sub>3</sub>N<sub>4</sub> (MnCo<sub>2</sub>O<sub>4</sub>/NCN-CDs) composite photocatalyst was synthesized via a simple method, achieving synergistic optimization of multiple steps. The as-prepared MnCo<sub>2</sub>O<sub>4</sub>/NCN-CDs catalyst exhibits a higher photocatalytic water splitting H<sub>2</sub> production rate than pristine nanoflake g-C<sub>3</sub>N<sub>4</sub> (NCN), and tests under complex conditions further confirm its potential for practical application. Targeted characterization analyses verify two key mechanisms: the S-scheme charge transfer mechanism in the MnCo<sub>2</sub>O<sub>4</sub>/NCN system and the optimization of surface properties by CDs. Additionally, variable-controlled experiments clarify the positive role of MnCo<sub>2</sub>O<sub>4</sub>′s photothermal effect in broadening the spectral utilization range and enhancing catalytic activity. This study, for the first time, proposes a synergistic modification strategy that simultaneously optimizes three critical processes in photocatalysis (light utilization, carrier separation and transfer, and surface redox reactions), providing a paradigm for the design of high-performance photocatalysts.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"729 ","pages":"Article 166215"},"PeriodicalIF":6.9,"publicationDate":"2026-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146134598","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}
Amorphous structures and heterojunctions are regarded as effective strategies for significantly enhancing the electrocatalytic activity, owing to their unique electronic modulation capabilities. Herein, by controllable phosphatization and boronation of coral-like CoNi microparticles, bifunctional CoNi-P-B electrocatalysts with crystalline CoNiP/amorphous CoNiP-B heterogeneous interface were successfully constructed. Combined experimental and theoretical analyses reveal that P/B co-doping, amorphous structure introduction, and heterogeneous interface construction jointly endow the materials with optimized charge distribution states, a large number of available active sites, and accelerated interfacial electronic coupling and charge transfer, resulting in a significantly optimized d-band center and reduced intermediate adsorption/desorption energy barriers. During the oxygen evolution reaction (OER), the catalyst pre-generated numerous γ-Ni/CoOOH as the actual active phase through surface reconstruction to potentially enhance its reaction kinetics and intrinsic activity. It exhibits outstanding oxygen and hydrogen evolution reaction (HER) activities, requiring low overpotentials of only 235 mV and 109 mV overpotentials at 10 mA cm−2 current density, respectively, along with excellent long-term durability. This work offers valuable insights into developing efficient and stable water splitting electrocatalysts through the integration of amorphous structures and heterointerface engineering.
由于其独特的电子调制能力,非晶结构和异质结被认为是显著提高电催化活性的有效策略。在此基础上,通过可控磷化和硼化,成功构建了具有晶态CoNiP/非晶态CoNiP- b非均相界面的双功能CoNiP- p - b电催化剂。实验和理论分析表明,P/B共掺杂、非晶结构的引入和非均相界面的构建共同使材料具有优化的电荷分布状态、大量的可用活性位点、加速的界面电子耦合和电荷转移,从而显著优化了d带中心,降低了中间吸附/解吸能垒。在析氧反应(OER)过程中,催化剂通过表面重构预先生成大量γ-Ni/CoOOH作为实际活性相,有可能提高其反应动力学和本禀活性。它具有出色的析氧反应和析氢反应(HER)活性,在10 mA cm - 2电流密度下,过电位仅为235 mV和109 mV,并且具有优异的长期耐用性。这项工作为通过非晶结构和异质界面工程的结合开发高效稳定的水分解电催化剂提供了有价值的见解。
{"title":"Dual anion induced amorphous-crystalline CoNi-P-B heterojunctions for bifunctional water splitting electrocatalyst","authors":"Jiale Wu, Kaizhao Wang, Zhaowei Sun, Kaijun Wang, Jian Wang, Junkai Li, Yafei Wang, Jin Hu, Shizhao Xiong","doi":"10.1016/j.apsusc.2026.166152","DOIUrl":"10.1016/j.apsusc.2026.166152","url":null,"abstract":"<div><div>Amorphous structures and heterojunctions are regarded as effective strategies for significantly enhancing the electrocatalytic activity, owing to their unique electronic modulation capabilities. Herein, by controllable phosphatization and boronation of coral-like CoNi microparticles, bifunctional CoNi-P-B electrocatalysts with crystalline CoNiP/amorphous CoNiP-B heterogeneous interface were successfully constructed. Combined experimental and theoretical analyses reveal that P/B co-doping, amorphous structure introduction, and heterogeneous interface construction jointly endow the materials with optimized charge distribution states, a large number of available active sites, and accelerated interfacial electronic coupling and charge transfer, resulting in a significantly optimized d-band center and reduced intermediate adsorption/desorption energy barriers. During the oxygen evolution reaction (OER), the catalyst pre-generated numerous γ-Ni/CoOOH as the actual active phase through surface reconstruction to potentially enhance its reaction kinetics and intrinsic activity. It exhibits outstanding oxygen and hydrogen evolution reaction (HER) activities, requiring low overpotentials of only 235 mV and 109 mV overpotentials at 10 mA cm<sup>−2</sup> current density, respectively, along with excellent long-term durability. This work offers valuable insights into developing efficient and stable water splitting electrocatalysts through the integration of amorphous structures and heterointerface engineering.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"729 ","pages":"Article 166152"},"PeriodicalIF":6.9,"publicationDate":"2026-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146134600","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}
Pub Date : 2026-05-30Epub Date: 2026-02-08DOI: 10.1016/j.apsusc.2026.166226
Beibei Yan , Dandan Xu , Tiecheng Liu , Kang Tang , Jinglan Wang , Guanyi Chen , Zhanjun Cheng
Electrocatalytic nitrate reduction reaction (NO3RR) to ammonia (NH3) represents a promising “waste-to-wealth” strategy, addressing both nitrate wastewater treatment and sustainable NH3 synthesis. The key challenge lies in developing electrocatalysts with high NO3RR performance to enhance the yield and selectivity of NH3. Herein, density functional theory calculations were performed to comprehensively evaluate the synergistic effects between transition metal centers (Fe, Co, Ni, Cu, Ru, Rh) supported on five different coordination environments of defective carbon nitride (CNx) substrate, aiming to rationally design high-performance single-atom catalysts (SACs) for NO3RR. The calculation results revealed that the Co center in a specific coordination environment (Co-CN3) exhibited notable comprehensive performance. The limiting potential of the potential-determining step was as low as −0.13 V. It showed high selectivity for the target product NH3, effectively suppressing the hydrogen evolution reaction and the formation pathways of other nitrogen-containing by-products. Its stability in molecular dynamics simulations suggests potential for experimental realization. This work predicted a highly promising catalyst candidate, Co-CN3 SAC. It revealed the microscopic mechanism of “metal-coordination” combination in regulating catalytic performance, providing a new theoretical perspective and clear design principles for subsequent experimental synthesis and broader electrocatalyst design.
{"title":"High-throughput DFT screening of single-atom catalysts: unraveling the effects of transition metals and coordination environments for electrocatalytic nitrate-to-ammonia conversion","authors":"Beibei Yan , Dandan Xu , Tiecheng Liu , Kang Tang , Jinglan Wang , Guanyi Chen , Zhanjun Cheng","doi":"10.1016/j.apsusc.2026.166226","DOIUrl":"10.1016/j.apsusc.2026.166226","url":null,"abstract":"<div><div>Electrocatalytic nitrate reduction reaction (NO<sub>3</sub>RR) to ammonia (NH<sub>3</sub>) represents a promising “waste-to-wealth” strategy, addressing both nitrate wastewater treatment and sustainable NH<sub>3</sub> synthesis. The key challenge lies in developing electrocatalysts with high NO<sub>3</sub>RR performance to enhance the yield and selectivity of NH<sub>3</sub>. Herein, density functional theory calculations were performed to comprehensively evaluate the synergistic effects between transition metal centers (Fe, Co, Ni, Cu, Ru, Rh) supported on five different coordination environments of defective carbon nitride (CN<sub>x</sub>) substrate, aiming to rationally design high-performance single-atom catalysts (SACs) for NO<sub>3</sub>RR. The calculation results revealed that the Co center in a specific coordination environment (Co-CN<sub>3</sub>) exhibited notable comprehensive performance. The limiting potential of the potential-determining step was as low as −0.13 V. It showed high selectivity for the target product NH<sub>3</sub>, effectively suppressing the hydrogen evolution reaction and the formation pathways of other nitrogen-containing by-products. Its stability in molecular dynamics simulations suggests potential for experimental realization. This work predicted a highly promising catalyst candidate, Co-CN<sub>3</sub> SAC. It revealed the microscopic mechanism of “metal-coordination” combination in regulating catalytic performance, providing a new theoretical perspective and clear design principles for subsequent experimental synthesis and broader electrocatalyst design.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"729 ","pages":"Article 166226"},"PeriodicalIF":6.9,"publicationDate":"2026-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146134584","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}
Pub Date : 2026-05-30Epub Date: 2026-02-03DOI: 10.1016/j.apsusc.2026.166198
Yusheng Wang , Juanjuan Wang , Yaolong Jia , Nahong Song , Xiaoyan Song , Haiyan Gao , Qiaoli Zhang , Bin Xu , Yaru Peng , Fei Wang
The practical implementation of room-temperature sodium-sulfur (Na-S) batteries is hindered by polysulfide shuttling and sluggish reaction kinetics. To tackle these issues, we systematically investigated surface-functionalized two-dimensional (2D) vanadium nitride (V2N) MXene as sulfur cathode hosts using first-principles calculations. The results indicate that the functionalized V2N-Tx (where T = O, F, S, OH) can effectively anchor polysulfides, thereby suppressing the shuttle effect. Among these functionalized materials, V2N-S exhibits excellent metallic characteristics, a moderate polysulfide anchoring ability, and remarkable dynamic performance. It features a low energy barrier of 0.40 eV for the sulfur reduction reaction (SRR) and only a 0.10 eV diffusion barrier for Na ions. Additionally, the asymmetric surface of V2N-F facilitates rapid Na ion migration (with an energy barrier of 0.15 eV) and efficient Na2S decomposition (0.26 eV), thus overcoming key kinetic bottlenecks. This work highlights functionalized V2N as an outstanding cathode host for high-performance Na-S batteries. It also provides perspectives on design of advanced MXene electrocatalysts via surface chemistry engineering.
{"title":"A first-principles study of two-dimensional V2N as a cathode material for sodium-sulfur batteries","authors":"Yusheng Wang , Juanjuan Wang , Yaolong Jia , Nahong Song , Xiaoyan Song , Haiyan Gao , Qiaoli Zhang , Bin Xu , Yaru Peng , Fei Wang","doi":"10.1016/j.apsusc.2026.166198","DOIUrl":"10.1016/j.apsusc.2026.166198","url":null,"abstract":"<div><div>The practical implementation of room-temperature sodium-sulfur (Na-S) batteries is hindered by polysulfide shuttling and sluggish reaction kinetics. To tackle these issues, we systematically investigated surface-functionalized two-dimensional (2D) vanadium nitride (V<sub>2</sub>N) MXene as sulfur cathode hosts using first-principles calculations. The results indicate that the functionalized V<sub>2</sub>N-T<em><sub>x</sub></em> (where T = O, F, S, OH) can effectively anchor polysulfides, thereby suppressing the shuttle effect. Among these functionalized materials, V<sub>2</sub>N-S exhibits excellent metallic characteristics, a moderate polysulfide anchoring ability, and remarkable dynamic performance. It features a low energy barrier of 0.40 eV for the sulfur reduction reaction (SRR) and only a 0.10 eV diffusion barrier for Na ions. Additionally, the asymmetric surface of V<sub>2</sub>N-F facilitates rapid Na ion migration (with an energy barrier of 0.15 eV) and efficient Na<sub>2</sub>S decomposition (0.26 eV), thus overcoming key kinetic bottlenecks. This work highlights functionalized V<sub>2</sub>N as an outstanding cathode host for high-performance Na-S batteries. It also provides perspectives on design of advanced MXene electrocatalysts via surface chemistry engineering.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"729 ","pages":"Article 166198"},"PeriodicalIF":6.9,"publicationDate":"2026-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146110091","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}
Pub Date : 2026-05-30Epub Date: 2026-02-01DOI: 10.1016/j.apsusc.2026.166167
Chuan Li , Wangfeng Du , Guan Wang , Changwen Zhao , Wantai Yang
Polytetrafluoroethylene (PTFE) exhibits outstanding chemical and thermal stability, but its strong hydrophobicity and poor adhesion property limit its potential applications. To address these limitations, we developed a facile two-step photografting method for effectively modifying the surface of polytetrafluoroethylene (PTFE). The PTFE surface was firstly activated under UV irradiation in the presence of an amide compound. Then, UV-induced graft polymerization of acrylic acid was performed on the activated PTFE substrate using benzophenone as photosensitizer. Under optimal conditions (1 wt% BP, 30 wt% AA, 10 min of UV irradiation), the modified PTFE surface exhibited high hydrophilicity, with a water contact angle of 15° and a graft density of 407.8 nmol/cm2. Patterned modification of the PTFE was achieved by using a photomask to enable the controlled immobilization of proteins. Furthermore, the peel strength between the modified PTFE and stainless steel increased to 10.3 N/cm.
{"title":"Hydrophilic surface modification of polytetrafluoroethylene by ultraviolet induced grafting polymerization","authors":"Chuan Li , Wangfeng Du , Guan Wang , Changwen Zhao , Wantai Yang","doi":"10.1016/j.apsusc.2026.166167","DOIUrl":"10.1016/j.apsusc.2026.166167","url":null,"abstract":"<div><div>Polytetrafluoroethylene (PTFE) exhibits outstanding chemical and thermal stability, but its strong hydrophobicity and poor adhesion property limit its potential applications. To address these limitations, we developed a facile two-step photografting method for effectively modifying the surface of polytetrafluoroethylene (PTFE). The PTFE surface was firstly activated under UV irradiation in the presence of an amide compound. Then, UV-induced graft polymerization of acrylic acid was performed on the activated PTFE substrate using benzophenone as photosensitizer. Under optimal conditions (1 wt% BP, 30 wt% AA, 10 min of UV irradiation), the modified PTFE surface exhibited high hydrophilicity, with a water contact angle of 15° and a graft density of 407.8 nmol/cm<sup>2</sup>. Patterned modification of the PTFE was achieved by using a photomask to enable the controlled immobilization of proteins. Furthermore, the peel strength between the modified PTFE and stainless steel increased to 10.3 N/cm.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"729 ","pages":"Article 166167"},"PeriodicalIF":6.9,"publicationDate":"2026-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146110115","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}
Pub Date : 2026-05-30Epub Date: 2026-02-07DOI: 10.1016/j.apsusc.2026.166210
Qingsong Zhao , Guanglei Zhang , Shuai Yang , Zunbin Duan , Gang Yu
Filter supercapacitors (FSCs) have emerged as ideal candidates to replace traditional aluminum electrolytic capacitors due to their superior power characteristics and rapid charge–discharge capabilities, offering a critical solution for the miniaturization and integration of electronic devices. However, their further development has been hindered by the inherent trade-off between the charge–discharge rate and charge storage capacity of electrode materials. This study proposes an innovative composite electrode design strategy, successfully constructing a three-dimensional reduced graphene oxide aerogel film skeleton with high electronic conductivity through a mild thermochemical reduction method. The oxygen-containing functional groups retained on its surface enhance the ion charge transport rate, ultimately achieving a coordinated optimization of electronic and ionic conductivity. Meanwhile, the surface-loaded, highly electrochemically active CuxO nanoparticles synergistically boost the capacitance density of this integrated composite electrode. The FSC based on these electrodes demonstrates outstanding frequency response at a high frequency of 120 Hz: a phase angle of −80.04°, and a remarkable areal capacitance of 3.24 mF cm−2. This study not only significantly advances the performance boundaries of FSCs in balancing frequency response and capacitance density but also provides innovative theoretical guidance and technical solutions for the electrode structure design of next-generation miniaturized FSCs.
{"title":"High-performance filter supercapacitors utilizing graphene aerogel composite thin-film electrodes","authors":"Qingsong Zhao , Guanglei Zhang , Shuai Yang , Zunbin Duan , Gang Yu","doi":"10.1016/j.apsusc.2026.166210","DOIUrl":"10.1016/j.apsusc.2026.166210","url":null,"abstract":"<div><div>Filter supercapacitors (FSCs) have emerged as ideal candidates to replace traditional aluminum electrolytic capacitors due to their superior power characteristics and rapid charge–discharge capabilities, offering a critical solution for the miniaturization and integration of electronic devices. However, their further development has been hindered by the inherent trade-off between the charge–discharge rate and charge storage capacity of electrode materials. This study proposes an innovative composite electrode design strategy, successfully constructing a three-dimensional reduced graphene oxide aerogel film skeleton with high electronic conductivity through a mild thermochemical reduction method. The oxygen-containing functional groups retained on its surface enhance the ion charge transport rate, ultimately achieving a coordinated optimization of electronic and ionic conductivity. Meanwhile, the surface-loaded, highly electrochemically active Cu<em><sub>x</sub></em>O nanoparticles synergistically boost the capacitance density of this integrated composite electrode. The FSC based on these electrodes demonstrates outstanding frequency response at a high frequency of 120 Hz: a phase angle of −80.04°, and a remarkable areal capacitance of 3.24 mF cm<sup>−2</sup>. This study not only significantly advances the performance boundaries of FSCs in balancing frequency response and capacitance density but also provides innovative theoretical guidance and technical solutions for the electrode structure design of next-generation miniaturized FSCs.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"729 ","pages":"Article 166210"},"PeriodicalIF":6.9,"publicationDate":"2026-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146129542","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}