Pub Date : 2026-02-02DOI: 10.1016/j.surfin.2026.108593
D. Acikgoz, S.M. Oner, I. Yavuz, C. Deger
Efficient charge transfer at the tin perovskite/conductive oxide interface remains a key challenge in the development of high-performance tin-based perovskite solar cells. In this work, we used first-principles density functional theory (DFT) simulations to explore the molecular and electronic interactions at the interface. We investigated four representative self-assembled monolayers (SAMs), namely 2PACz, Py3, MeO-2PACz, and MeS-2PACz, to determine their interaction strengths with both FASnI and ITO surfaces. By calculating interaction energies, we identified the SAMs that most effectively anchor to the perovskite and ITO while maintaining structural compatibility. To assess defect tolerance, we simulated key intrinsic defects in the perovskite, including interstitials, antisites, and vacancies, at the interface and evaluate their thermodynamic stability as well as their influence on the interfacial electronic structure. Charge density difference analyses reveal how these defects affect the electronic landscape and hole transport properties at the molecular contact. The findings point to specific SAM candidates that enable low defect interfaces and promote favorable hole transport across the full perovskite/SAM/ITO stack, enabling rational design of next generation lead-free perovskite solar cells.
{"title":"Molecular contacts for stable and efficient tin perovskite solar cells","authors":"D. Acikgoz, S.M. Oner, I. Yavuz, C. Deger","doi":"10.1016/j.surfin.2026.108593","DOIUrl":"10.1016/j.surfin.2026.108593","url":null,"abstract":"<div><div>Efficient charge transfer at the tin perovskite/conductive oxide interface remains a key challenge in the development of high-performance tin-based perovskite solar cells. In this work, we used first-principles density functional theory (DFT) simulations to explore the molecular and electronic interactions at the interface. We investigated four representative self-assembled monolayers (SAMs), namely 2PACz, Py3, MeO-2PACz, and MeS-2PACz, to determine their interaction strengths with both FASnI<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and ITO surfaces. By calculating interaction energies, we identified the SAMs that most effectively anchor to the perovskite and ITO while maintaining structural compatibility. To assess defect tolerance, we simulated key intrinsic defects in the perovskite, including interstitials, antisites, and vacancies, at the interface and evaluate their thermodynamic stability as well as their influence on the interfacial electronic structure. Charge density difference analyses reveal how these defects affect the electronic landscape and hole transport properties at the molecular contact. The findings point to specific SAM candidates that enable low defect interfaces and promote favorable hole transport across the full perovskite/SAM/ITO stack, enabling rational design of next generation lead-free perovskite solar cells.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"85 ","pages":"Article 108593"},"PeriodicalIF":6.3,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192223","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 : 2026-02-02DOI: 10.1016/j.surfin.2026.108667
Renu, Rakesh Kumar
Interfaces in two-dimensional heterostructures significantly influence their electronic properties. However, the effect of interfacial atomic configurations on thermoelectric properties has remained overlooked. In this study, we investigate the electronic and the thermoelectric properties of Graphene-hBN heterostructures by varying the interfacial atomic configurations using first-principles calculations. It is noted that interfacial atomic configurations and the van der Waals (vdW) interactions strongly modulate the electronic as well as the phononic responses, directly influencing transport properties. The results shows that the configuration with the maximum vdW interaction has the maximum charge redistribution and phonon scattering at the interfaces, leading to the maximum ZT value. However, variations in interfacial atomic arrangement with similar vdW interactions lead to different ZT values. These findings provide valuable insights for designing interfacial atomic configuration dependent heterostructures for advanced electronic and thermoelectric applications.
{"title":"Interfacial atomic configuration dependent thermoelectric properties in Graphene-hBN heterostructures","authors":"Renu, Rakesh Kumar","doi":"10.1016/j.surfin.2026.108667","DOIUrl":"10.1016/j.surfin.2026.108667","url":null,"abstract":"<div><div>Interfaces in two-dimensional heterostructures significantly influence their electronic properties. However, the effect of interfacial atomic configurations on thermoelectric properties has remained overlooked. In this study, we investigate the electronic and the thermoelectric properties of Graphene-hBN heterostructures by varying the interfacial atomic configurations using first-principles calculations. It is noted that interfacial atomic configurations and the van der Waals (vdW) interactions strongly modulate the electronic as well as the phononic responses, directly influencing transport properties. The results shows that the configuration with the maximum vdW interaction has the maximum charge redistribution and phonon scattering at the interfaces, leading to the maximum ZT value. However, variations in interfacial atomic arrangement with similar vdW interactions lead to different ZT values. These findings provide valuable insights for designing interfacial atomic configuration dependent heterostructures for advanced electronic and thermoelectric applications.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"85 ","pages":"Article 108667"},"PeriodicalIF":6.3,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192239","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 : 2026-02-02DOI: 10.1016/j.surfin.2026.108664
Wentao Liu , Zhiqiang Wang , Xue Li , Chao Tang , Yongwei Zhu , Jun Li
Optimising the interface microstructure is crucial for enhancing the thermal boundary conductance (TBC) of thermally conductive composites. This study employs non-equilibrium molecular dynamics simulations to compare the TBC between (100) and (111) diamond crystal planes and their copper substrates at different etched pattern densities. Through analysis of the phonon density of states, the physical mechanism responsible for the differences in TBC has been elucidated. The results indicate that the TBC significantly increases with the density of the etched patterns. Following complete etching, the TBC of diamond/copper interfaces on the (100) and (111) planes reached 2.41 times and 3.18 times that of the unetched interface, respectively. Phonon density of states analysis indicates that the interface etched pattern effectively promotes the migration of high-frequency phonons in diamond towards lower frequencies, thereby enhancing phonon coupling. In addition, the phonon reflection effect generated by the etched pattern further enhances the TBC. Upon reaching saturation, the subsequent increase in TBC primarily comes from the linear growth of the actual contact area. This paper elucidates the physical mechanism by which an etched pattern on the interface enhances thermal transport at the atomic scale, providing a theoretical basis for the design of high-performance thermal management composites.
{"title":"Effect of the etched pattern density on the thermal boundary conductance of diamond-copper composite materials","authors":"Wentao Liu , Zhiqiang Wang , Xue Li , Chao Tang , Yongwei Zhu , Jun Li","doi":"10.1016/j.surfin.2026.108664","DOIUrl":"10.1016/j.surfin.2026.108664","url":null,"abstract":"<div><div>Optimising the interface microstructure is crucial for enhancing the thermal boundary conductance (TBC) of thermally conductive composites. This study employs non-equilibrium molecular dynamics simulations to compare the TBC between (100) and (111) diamond crystal planes and their copper substrates at different etched pattern densities. Through analysis of the phonon density of states, the physical mechanism responsible for the differences in TBC has been elucidated. The results indicate that the TBC significantly increases with the density of the etched patterns. Following complete etching, the TBC of diamond/copper interfaces on the (100) and (111) planes reached 2.41 times and 3.18 times that of the unetched interface, respectively. Phonon density of states analysis indicates that the interface etched pattern effectively promotes the migration of high-frequency phonons in diamond towards lower frequencies, thereby enhancing phonon coupling. In addition, the phonon reflection effect generated by the etched pattern further enhances the TBC. Upon reaching saturation, the subsequent increase in TBC primarily comes from the linear growth of the actual contact area. This paper elucidates the physical mechanism by which an etched pattern on the interface enhances thermal transport at the atomic scale, providing a theoretical basis for the design of high-performance thermal management composites.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"85 ","pages":"Article 108664"},"PeriodicalIF":6.3,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192253","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}
The persistence of fluoroquinolone antibiotics such as ciprofloxacin in aquatic environments poses a serious challenge, as conventional treatment processes are often ineffective and their accumulation promotes antimicrobial resistance. To address this, BaTiO3/TiO2 heterojunction photocatalysts were synthesized via in-situ hydrothermal and ex-situ physical mixing routes and characterized to correlate their physicochemical properties with photocatalytic activity. XRD, FTIR, and XPS confirmed the coexistence of tetragonal BaTiO3 and anatase TiO2 phases, with synthesis-dependent variations in oxygen vacancies and surface chemistry. Morphological analysis by FE-SEM and FE-TEM revealed rod-like TiO2 growth on BaTiO3 in hydrothermal composites, while physically mixed samples exhibited more uniform surface decoration. BET analysis showed that hydrothermal products provided higher surface areas and mesoporosity, whereas physical mixtures contained irregular pores caused by particle aggregation. Optical characterization by UV–Vis-DRS suggested slight bandgap narrowing in hydrothermal composites, attributable to stronger interfacial coupling. Photocatalytic tests were performed under UV irradiation using a 400 W UV lamp at 365 nm, with ciprofloxacin at 40 ppm and pH 4 and a catalyst loading of 1 g/L. The physically mixed composites, particularly BaTiO3/TiO2–40P, achieved the highest degradation efficiency (96.4%) with kapp of 0.0185 min–1 within 180 min. These results indicated that although hydrothermal synthesis improves textural properties, the defect-rich interfaces and favorable charge trapping in physically mixed composites yield superior photocatalytic efficiency. This study emphasized the importance of interfacial engineering and synthesis control in developing efficient ferroelectric-semiconductor photocatalysts for wastewater treatment applications.
环丙沙星等氟喹诺酮类抗生素在水生环境中的持久性构成了严峻的挑战，因为传统的处理工艺往往无效，而且它们的积累促进了抗菌素耐药性。为了解决这一问题，通过原位水热和非原位物理混合途径合成了BaTiO3/TiO2异质结光催化剂，并对其物理化学性质和光催化活性进行了表征。XRD， FTIR和XPS证实了四方BaTiO3和锐钛矿型TiO2相共存，并且氧空位和表面化学的变化依赖于合成。FE-SEM和FE-TEM形貌分析显示，热液复合材料中TiO2在BaTiO3表面呈棒状生长，而物理混合后的样品表面装饰更加均匀。BET分析表明，热液产物具有更高的比表面积和介孔，而物理混合物中含有由颗粒聚集引起的不规则孔隙。UV-Vis-DRS光学表征表明，水热复合材料的带隙略有缩小，这是由于界面耦合更强。采用400w紫外灯，365nm波长，环丙沙星浓度为40 ppm， pH为4，催化剂负载为1 g/L，进行光催化试验。物理混合的复合材料，尤其是BaTiO3/ TiO2-40P，在180 min内达到最高的降解效率（96.4%），kapp为0.0185 min - 1。这些结果表明，水热合成虽然改善了结构性能，但在物理混合的复合材料中，富缺陷界面和有利的电荷俘获产生了优越的光催化效率。本研究强调了界面工程和合成控制在开发高效的废水处理铁电半导体光催化剂中的重要性。
{"title":"Architectured BaTiO3/TiO2 heterostructures via in-situ and ex-situ synthesis routes: Tuning interfacial structures for enhanced photocatalytic performance","authors":"Papol Pimsri , Nicha Tabtimtong , Pakpoom Athikaphan , Sora-at Tanusilp , Tammanoon Chankhanittha , Supinya Nijpanich , Kitirote Wantala , Methus Suwannaruang","doi":"10.1016/j.surfin.2026.108661","DOIUrl":"10.1016/j.surfin.2026.108661","url":null,"abstract":"<div><div>The persistence of fluoroquinolone antibiotics such as ciprofloxacin in aquatic environments poses a serious challenge, as conventional treatment processes are often ineffective and their accumulation promotes antimicrobial resistance. To address this, BaTiO<sub>3</sub>/TiO<sub>2</sub> heterojunction photocatalysts were synthesized via <em>in</em>-situ hydrothermal and <em>ex</em>-situ physical mixing routes and characterized to correlate their physicochemical properties with photocatalytic activity. XRD, FTIR, and XPS confirmed the coexistence of tetragonal BaTiO<sub>3</sub> and anatase TiO<sub>2</sub> phases, with synthesis-dependent variations in oxygen vacancies and surface chemistry. Morphological analysis by FE-SEM and FE-TEM revealed rod-like TiO<sub>2</sub> growth on BaTiO<sub>3</sub> in hydrothermal composites, while physically mixed samples exhibited more uniform surface decoration. BET analysis showed that hydrothermal products provided higher surface areas and mesoporosity, whereas physical mixtures contained irregular pores caused by particle aggregation. Optical characterization by UV–Vis-DRS suggested slight bandgap narrowing in hydrothermal composites, attributable to stronger interfacial coupling. Photocatalytic tests were performed under UV irradiation using a 400 W UV lamp at 365 nm, with ciprofloxacin at 40 ppm and pH 4 and a catalyst loading of 1 g/L. The physically mixed composites, particularly BaTiO<sub>3</sub>/TiO<sub>2</sub>–40P, achieved the highest degradation efficiency (96.4%) with <em>k</em><sub>app</sub> of 0.0185 min<sup>–1</sup> within 180 min. These results indicated that although hydrothermal synthesis improves textural properties, the defect-rich interfaces and favorable charge trapping in physically mixed composites yield superior photocatalytic efficiency. This study emphasized the importance of interfacial engineering and synthesis control in developing efficient ferroelectric-semiconductor photocatalysts for wastewater treatment applications.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"85 ","pages":"Article 108661"},"PeriodicalIF":6.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146102554","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 : 2026-02-01DOI: 10.1016/j.surfin.2026.108663
Jingjing Guo, Peng Zhou, Tao Zhang, Fuhui Wang
The microstructure and anti-corrosion performance of plasma electrolytic oxidation (PEO) coatings on various heat-treated Mg-10.5Gd-3.47Y alloys were investigated. The results indicate that the plasma electrolytic oxidation coating formed on the peak-aged magnesium alloy exhibits the lowest corrosion current density, reaching 0.026 ± 0.005 μA·cm⁻², which is approximately one order of magnitude lower than that of the coating on the as-cast magnesium alloy (0.385 ± 0.134 μA·cm⁻²). The second phases play dual roles in the growth of PEO coatings. The phases with large size act as barriers to the inward growth of the coating, which leads to inhomogeneous thickness and deteriorates the corrosion resistance of the coatings. By contrast, refined and homogeneously distributed phases act as plasma ignition sites that promote homogeneous plasma discharge.
{"title":"The dual role of precipitated phases in discharge behavior during the plasma electrolytic oxidation of Mg Alloys","authors":"Jingjing Guo, Peng Zhou, Tao Zhang, Fuhui Wang","doi":"10.1016/j.surfin.2026.108663","DOIUrl":"10.1016/j.surfin.2026.108663","url":null,"abstract":"<div><div>The microstructure and anti-corrosion performance of plasma electrolytic oxidation (PEO) coatings on various heat-treated Mg-10.5Gd-3.47Y alloys were investigated. The results indicate that the plasma electrolytic oxidation coating formed on the peak-aged magnesium alloy exhibits the lowest corrosion current density, reaching 0.026 ± 0.005 μA·cm⁻², which is approximately one order of magnitude lower than that of the coating on the as-cast magnesium alloy (0.385 ± 0.134 μA·cm⁻²). The second phases play dual roles in the growth of PEO coatings. The phases with large size act as barriers to the inward growth of the coating, which leads to inhomogeneous thickness and deteriorates the corrosion resistance of the coatings. By contrast, refined and homogeneously distributed phases act as plasma ignition sites that promote homogeneous plasma discharge.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"85 ","pages":"Article 108663"},"PeriodicalIF":6.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192225","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 : 2026-01-31DOI: 10.1016/j.surfin.2026.108654
Wei-Chi Huang , Jian- Long Ruan , Yang-Kuao Kuo , Shao-Ming Nien , Yang-Chun Chiu , Benjamin Tien-Hsi Lee
High-efficiency, low-temperature ceramic wafer bonding is essential for heterogeneous semiconductor material integration, multifunctional device packaging, and MEMS technologies. This study systematically compares oxygen (O₂) and argon (Ar) plasma activation for AlN/AlN ceramic wafer bonding, revealing two fundamentally distinct activation mechanisms: (1) O2 plasma induces surface oxidation and chemical activation through bond scission and hydroxyl formation; (2) Ar plasma enhances bonding via physical sputtering, increasing surface reactivity without inducing surface oxidation. Experimental results show that Ar plasma reduces surface roughness and wet contact angle, without oxide formation, and enables >99% bonding area with annealing below 300 °C, meeting the thermal constraints of ceramic packaging in advanced integrated circuit (IC) applications. Detailed characterization via atomic force microscopy (AFM), contact angle measurements, X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM) elucidates the plasma-induced interfacial modifications. These findings advance the understanding of scalable plasma activation strategies for wide-bandgap ceramic wafer bonding, offering a robust route toward next-generation wafer-level integration.
{"title":"Activating AlN/AlN surfaces for low-temperature ceramic bonding: argon or oxygen plasma?","authors":"Wei-Chi Huang , Jian- Long Ruan , Yang-Kuao Kuo , Shao-Ming Nien , Yang-Chun Chiu , Benjamin Tien-Hsi Lee","doi":"10.1016/j.surfin.2026.108654","DOIUrl":"10.1016/j.surfin.2026.108654","url":null,"abstract":"<div><div>High-efficiency, low-temperature ceramic wafer bonding is essential for heterogeneous semiconductor material integration, multifunctional device packaging, and MEMS technologies. This study systematically compares oxygen (O₂) and argon (Ar) plasma activation for AlN/AlN ceramic wafer bonding, revealing two fundamentally distinct activation mechanisms: (1) O<sub>2</sub> plasma induces surface oxidation and chemical activation through bond scission and hydroxyl formation; (2) Ar plasma enhances bonding via physical sputtering, increasing surface reactivity without inducing surface oxidation. Experimental results show that Ar plasma reduces surface roughness and wet contact angle, without oxide formation, and enables >99% bonding area with annealing below 300 °C, meeting the thermal constraints of ceramic packaging in advanced integrated circuit (IC) applications. Detailed characterization via atomic force microscopy (AFM), contact angle measurements, X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM) elucidates the plasma-induced interfacial modifications. These findings advance the understanding of scalable plasma activation strategies for wide-bandgap ceramic wafer bonding, offering a robust route toward next-generation wafer-level integration.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"85 ","pages":"Article 108654"},"PeriodicalIF":6.3,"publicationDate":"2026-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192007","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 : 2026-01-31DOI: 10.1016/j.surfin.2026.108658
Wajid Ali , G. Murtaza , Ahmad Ayyaz , Fizza Aftab , Mohd Taukeer Khan , Imed Boukhris , Ali El-Rayyes
The recent technology and development of hydride-based perovskites has sparked renewed attention regarding the application to hydrogen fuel cells and other energy technologies. This paper is devoted to double-perovskite hydrides X2TiH6 (X = Na, K, Rb), their structural properties, and the possibility to utilize them as hydrogen storage devices. The lattice parameters of Na2TiH6, K2TiH6 and Rb2TiH6 are calculated to be 7.37 A, 7.79 A and 8.00 A, respectively. All three compounds have been studied to determine a variety of material properties, such as structural stability, optical response, electrical behaviour and thermoelectric performance, using density functional theory within the GGA-PBE framework. The hydrogen storage capacities of the X2TiH6 (X = Na, K, Rb) hydrides were found to be 6.06 wt%, 4.58 wt% and 2.69 wt% respectively. Hydrogen desorption temperatures were estimated at (717 K) Na2TiH6, (701 K) K2TiH6 and (652 K) Rb2TiH6. Electronic-structure calculations indicate that all elements of the X2TiH6 series are semiconductors, and the band-gap of Na2TiH6, K2TiH6 and Rb2TiH6 are 2.37 eV, 2.36 eV, and 2.27 eV, respectively. Additionally, the optical properties are also calculated which include dielectric constants, absorption, reflectivity, refractive indices, and energy loss. Optical absorption in visible and near ultraviolet region indicates that studied materials are good candidates for energy harvesting applications such as optoelectronic devices. High thermoelectric ZT values of 0.79, 0.71, and 0.45 at 300 K respectively for X2TiH6 (X = Na, K, Rb) indicates their potential applicabaility in thermoelectric devices. Thermodynamic characteristics like as heat capacity, Gibbs free energy, Debye temperature, and the entropy change with temperature indicate that hydrides are a good choice for storing hydrogen. The anticipated hydrogen storage potential of considered hydrides substantiates their optimal application as solid-state hydrogen storage substances.
{"title":"Titanium-based emerging double perovskite hydrides X2TiH6(X=Na, K, Rb) for hydrogen storage and energy harvesting applications: First principles approach","authors":"Wajid Ali , G. Murtaza , Ahmad Ayyaz , Fizza Aftab , Mohd Taukeer Khan , Imed Boukhris , Ali El-Rayyes","doi":"10.1016/j.surfin.2026.108658","DOIUrl":"10.1016/j.surfin.2026.108658","url":null,"abstract":"<div><div>The recent technology and development of hydride-based perovskites has sparked renewed attention regarding the application to hydrogen fuel cells and other energy technologies. This paper is devoted to double-perovskite hydrides X<sub>2</sub>TiH<sub>6</sub> (X = Na, K, Rb), their structural properties, and the possibility to utilize them as hydrogen storage devices. The lattice parameters of Na<sub>2</sub>TiH<sub>6</sub>, K<sub>2</sub>TiH<sub>6</sub> and Rb<sub>2</sub>TiH<sub>6</sub> are calculated to be 7.37 A, 7.79 A and 8.00 A, respectively. All three compounds have been studied to determine a variety of material properties, such as structural stability, optical response, electrical behaviour and thermoelectric performance, using density functional theory within the GGA-PBE framework. The hydrogen storage capacities of the X<sub>2</sub>TiH<sub>6</sub> (X = Na, K, Rb) hydrides were found to be 6.06 wt%, 4.58 wt% and 2.69 wt% respectively. Hydrogen desorption temperatures were estimated at (717 K) Na<sub>2</sub>TiH<sub>6</sub>, (701 K) K<sub>2</sub>TiH<sub>6</sub> and (652 K) Rb<sub>2</sub>TiH<sub>6</sub>. Electronic-structure calculations indicate that all elements of the X<sub>2</sub>TiH<sub>6</sub> series are semiconductors, and the band-gap of Na<sub>2</sub>TiH<sub>6</sub>, K<sub>2</sub>TiH<sub>6</sub> and Rb<sub>2</sub>TiH<sub>6</sub> are 2.37 eV, 2.36 eV, and 2.27 eV, respectively. Additionally, the optical properties are also calculated which include dielectric constants, absorption, reflectivity, refractive indices, and energy loss. Optical absorption in visible and near ultraviolet region indicates that studied materials are good candidates for energy harvesting applications such as optoelectronic devices. High thermoelectric ZT values of 0.79, 0.71, and 0.45 at 300 K respectively for X<sub>2</sub>TiH<sub>6</sub> (X = Na, K, Rb) indicates their potential applicabaility in thermoelectric devices. Thermodynamic characteristics like as heat capacity, Gibbs free energy, Debye temperature, and the entropy change with temperature indicate that hydrides are a good choice for storing hydrogen. The anticipated hydrogen storage potential of considered hydrides substantiates their optimal application as solid-state hydrogen storage substances.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"85 ","pages":"Article 108658"},"PeriodicalIF":6.3,"publicationDate":"2026-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192005","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 : 2026-01-30DOI: 10.1016/j.surfin.2026.108651
Yong Shi , Meng Jie Shen , Jin Suo Gao , Feng Yun Yu , Chun Yan Li , Wei Xiong , Li Ping Huang
A series of Ce-modified MOF-derived CexCu1−xO2−δ (x=0, 0.25, 0.5, 0.75) catalysts were synthesized by a self-sacrificing template method and applied for low-temperature CO-SCR. Among the tested catalysts, bimetallic Ce0.5Cu0.5O2−δ exhibited the highest low-temperature denitrification activity, achieving a nearly 100% NO conversion rate in a broad temperature window from 225 to 450°C. Based on H2-TPR and XPS, a redox cycle Ce3+ + Cu2+ ↔ Ce4+ + Cu+ was conducted, which was conducive to generating more adsorption centers for NO and CO. According to in situ FT-IR results, key intermediates Cu+-CO and N2O were detected at 2119 and 2208 cm-1 over Cu+-Ov-Ce3+ sites, which were enhanced by a Ce additive-induced Cu-Ce synergy effect. Furthermore, DFT calculations revealed that the bonding orbital of N 2p shifted towards the Fermi level with Ce doping, which resulted in a strong N-Cu/Ce bonding and the weakening of N-O bond, therefore increasing NO adsorption energy up to -0.71 eV on CexCu1−xO2−δ (111). Furthermore, a typical low-temperature Langmuir-Hinshelwood (L-H) mechanism over CexCu1−xO2−δ was discussed in detail.
{"title":"A novel Ce-modified MOF-derived CexCu1−xO2−δ as highly efficient catalyst for low-temperature CO-SCR","authors":"Yong Shi , Meng Jie Shen , Jin Suo Gao , Feng Yun Yu , Chun Yan Li , Wei Xiong , Li Ping Huang","doi":"10.1016/j.surfin.2026.108651","DOIUrl":"10.1016/j.surfin.2026.108651","url":null,"abstract":"<div><div>A series of Ce-modified MOF-derived Ce<sub>x</sub>Cu<sub>1−x</sub>O<sub>2−δ</sub> (x=0, 0.25, 0.5, 0.75) catalysts were synthesized by a self-sacrificing template method and applied for low-temperature CO-SCR. Among the tested catalysts, bimetallic Ce<sub>0.5</sub>Cu<sub>0.5</sub>O<sub>2−δ</sub> exhibited the highest low-temperature denitrification activity, achieving a nearly 100% NO conversion rate in a broad temperature window from 225 to 450°C. Based on H<sub>2</sub>-TPR and XPS, a redox cycle Ce<sup>3+</sup> + Cu<sup>2+</sup> ↔ Ce<sup>4+</sup> + Cu<sup>+</sup> was conducted, which was conducive to generating more adsorption centers for NO and CO. According to in situ FT-IR results, key intermediates Cu<sup>+</sup>-CO and N<sub>2</sub>O were detected at 2119 and 2208 cm<sup>-1</sup> over Cu<sup>+</sup>-O<sub>v</sub>-Ce<sup>3+</sup> sites, which were enhanced by a Ce additive-induced Cu-Ce synergy effect. Furthermore, DFT calculations revealed that the bonding orbital of N 2p shifted towards the Fermi level with Ce doping, which resulted in a strong N-Cu/Ce bonding and the weakening of N-O bond, therefore increasing NO adsorption energy up to -0.71 eV on Ce<sub>x</sub>Cu<sub>1−x</sub>O<sub>2−δ</sub> (111). Furthermore, a typical low-temperature Langmuir-Hinshelwood (L-H) mechanism over Ce<sub>x</sub>Cu<sub>1−x</sub>O<sub>2−δ</sub> was discussed in detail.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"85 ","pages":"Article 108651"},"PeriodicalIF":6.3,"publicationDate":"2026-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192240","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 : 2026-01-30DOI: 10.1016/j.surfin.2026.108648
Marwa Samir , Samya El-Sherbiny , Osama A. Fouad , Ramadan A. Geioushy
TiO2 and Al2O3 nanoparticles, as well as Al2O3@TiO2 nanocomposite, were successfully synthesized through a simple chemical approach. XRD and XPS results confirmed the formation of rutile and α-alumina nanoparticles. TEM images showed the formation of a hexagonal TiO2 structure with an average particle size of around 20 nm, while Al2O3 nanoparticles and Al2O3@TiO2 nanocomposites displayed a mesoporous structure. The incorporation of these nanoparticles as small additives into cellulosic paper via a coating technique resulted in a noticeable improvement in mechanical, thermal properties and electrical insulating properties. The results obtained after 7, 14, 28, and 56 days simulate an aging process of approximately 50 years. After 56 days, the Al2O3@TiO2 nanocomposite coated paper demonstrated the best overall performance in terms of tensile strength and elongation, showing improvements of 24% and 21.7%, respectively, compared to the blank coated paper. TGA results showed that the Al2O3@TiO2 nanocomposite coated paper had the highest residual mass, reaching 48.78% after 56 days. Additionally, the highest breakdown voltage of 30 kV was achieved for the oil-impregnated alumina coated paper across all aged samples. This can be attributed to the high dielectric constant, excellent thermal stability, and strong resistance to electrical stress of Al2O3.
{"title":"Investigating the synergistic effect of Al2O3@TiO2 nanocomposite on oil-cellulosic paper: Enhanced mechanical strength, thermal performance, and a comprehensive study on electrical insulation properties","authors":"Marwa Samir , Samya El-Sherbiny , Osama A. Fouad , Ramadan A. Geioushy","doi":"10.1016/j.surfin.2026.108648","DOIUrl":"10.1016/j.surfin.2026.108648","url":null,"abstract":"<div><div>TiO<sub>2</sub> and Al<sub>2</sub>O<sub>3</sub> nanoparticles, as well as Al<sub>2</sub>O<sub>3</sub>@TiO<sub>2</sub> nanocomposite, were successfully synthesized through a simple chemical approach. XRD and XPS results confirmed the formation of rutile and α-alumina nanoparticles. TEM images showed the formation of a hexagonal TiO<sub>2</sub> structure with an average particle size of around 20 nm, while Al<sub>2</sub>O<sub>3</sub> nanoparticles and Al<sub>2</sub>O<sub>3</sub>@TiO<sub>2</sub> nanocomposites displayed a mesoporous structure. The incorporation of these nanoparticles as small additives into cellulosic paper via a coating technique resulted in a noticeable improvement in mechanical, thermal properties and electrical insulating properties. The results obtained after 7, 14, 28, and 56 days simulate an aging process of approximately 50 years. After 56 days, the Al<sub>2</sub>O<sub>3</sub>@TiO<sub>2</sub> nanocomposite coated paper demonstrated the best overall performance in terms of tensile strength and elongation, showing improvements of 24% and 21.7%, respectively, compared to the blank coated paper. TGA results showed that the Al<sub>2</sub>O<sub>3</sub>@TiO<sub>2</sub> nanocomposite coated paper had the highest residual mass, reaching 48.78% after 56 days. Additionally, the highest breakdown voltage of 30 kV was achieved for the oil-impregnated alumina coated paper across all aged samples. This can be attributed to the high dielectric constant, excellent thermal stability, and strong resistance to electrical stress of Al<sub>2</sub>O<sub>3</sub>.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"85 ","pages":"Article 108648"},"PeriodicalIF":6.3,"publicationDate":"2026-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192256","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 : 2026-01-30DOI: 10.1016/j.surfin.2026.108649
Wen-Yu Ji, Yu-Qing Cai, Song Zhang, Shao-Wei Bian
The electrocatalytic nitrate reduction (NO3RR) emerges as a promising sustainable alternative for ammonia (NH₃) production, as it effectively addresses the shortcomings of the traditional Haber-Bosch process. However, its multi-step proton-coupled electron transfer mechanism poses significant challenges for sluggish kinetics and low selectivity. A high-performance NO3RR electrocatalyst is designed and constructed by growing Fe/Ni co-doped Co₃O₄ nanorod arrays on carbon cloth (FeNi-Co₃O₄@CC). Fe/Ni co-doping not only substantially enhances the formation of oxygen vacancy within the Co₃O₄ lattice, but also facilitates the active hydrogen (*H) supply and nitrate adsorption, boosting the electrocatalytic performance of the NO₃--to-NH₃ reduction process. The controlled experiments demonstrate that the optimized FeNi-Co₃O₄@CC catalyst achieves an excellent NH₃ yield of 3753 μg h-1 cm-2 and a high Faradaic efficiency (FE) of 96.8%. This work provides guidance for designing efficient electrocatalysts toward NO3RR.
{"title":"Synergistic Fe/Ni doping and oxygen vacancy engineering in Co3O4 nanorods for efficient electrocatalytic nitrate reduction to ammonia","authors":"Wen-Yu Ji, Yu-Qing Cai, Song Zhang, Shao-Wei Bian","doi":"10.1016/j.surfin.2026.108649","DOIUrl":"10.1016/j.surfin.2026.108649","url":null,"abstract":"<div><div>The electrocatalytic nitrate reduction (NO<sub>3</sub>RR) emerges as a promising sustainable alternative for ammonia (NH₃) production, as it effectively addresses the shortcomings of the traditional Haber-Bosch process. However, its multi-step proton-coupled electron transfer mechanism poses significant challenges for sluggish kinetics and low selectivity. A high-performance NO<sub>3</sub>RR electrocatalyst is designed and constructed by growing Fe/Ni co-doped Co₃O₄ nanorod arrays on carbon cloth (FeNi-Co₃O₄@CC). Fe/Ni co-doping not only substantially enhances the formation of oxygen vacancy within the Co₃O₄ lattice, but also facilitates the active hydrogen (*H) supply and nitrate adsorption, boosting the electrocatalytic performance of the NO₃<sup>-</sup>-to-NH₃ reduction process. The controlled experiments demonstrate that the optimized FeNi-Co₃O₄@CC catalyst achieves an excellent NH₃ yield of 3753 μg h<sup>-1</sup> cm<sup>-2</sup> and a high Faradaic efficiency (FE) of 96.8%. This work provides guidance for designing efficient electrocatalysts toward NO<sub>3</sub>RR.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"86 ","pages":"Article 108649"},"PeriodicalIF":6.3,"publicationDate":"2026-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146175417","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}
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