Surface Science最新文献

{"title":"Multifaceted exploration of Sr2XMoO6 (X=Fe, Cr) double perovskites: Electronic, optical, and thermoelectric insights","authors":"M. Hajjami ,&nbsp;I. Chabri ,&nbsp;A. Oubelkacem ,&nbsp;Y. Benhouria ,&nbsp;I. Essaoudi ,&nbsp;A. Ainane","doi":"10.1016/j.susc.2025.122912","DOIUrl":"10.1016/j.susc.2025.122912","url":null,"abstract":"<div><div>This study delves into the electronic, optical, and thermoelectric properties of Sr₂XMoO₆ (X = Fe, Cr) double perovskites, employing density functional theory (DFT) within the Quantum Espresso framework. In contrast to most previous works, which primarily focus on the cubic or tetragonal phases, this research explores the comparatively underexplored orthorhombic phase. The semi-metallic nature of these materials, driven by the metallic spin-down channel linked to Mo-d states, underscores their intriguing electronic structure. Optical analysis reveals static dielectric constants of 5.72 for Sr₂FeMoO₆ and 6.12 for Sr₂CrMoO₆, reflecting strong light-matter interactions. Notably, Sr₂FeMoO₆ exhibits a prominent absorption peak at 1.81 eV, which shifts to 2.32 eV upon Cr substitution, highlighting the materials’ tunable optical properties and their potential in advanced optoelectronic applications. On the thermoelectric front, both materials exhibit a declining figure of merit (Z_T) with increasing temperature, yet Sr₂FeMoO₆ achieves a peak Z_T of approximately 1.002 at 200 K, marking it as a promising candidate for low-temperature thermoelectric applications. By offering a comprehensive examination of these properties in a realistic low-symmetry phase, this study provides new insights into the multifunctional potential of orthorhombic Sr₂XMoO₆ compounds.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"766 ","pages":"Article 122912"},"PeriodicalIF":1.8,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145790372","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Operando hysteresis of a palladium surface during high-frequency gas-pulsing of ethylene into oxygen","authors":"Ulrike Küst ,&nbsp;Calley Eads ,&nbsp;Julia Prumbs ,&nbsp;Weijia Wang ,&nbsp;Robert Temperton ,&nbsp;Alexander Klyushin ,&nbsp;Andrey Shavorskiy ,&nbsp;Jan Knudsen","doi":"10.1016/j.susc.2025.122892","DOIUrl":"10.1016/j.susc.2025.122892","url":null,"abstract":"<div><div>Catalytic active phases are often separated from inactive ones by their appearance/removal in heating/cooling experiments. Such experiments can reveal ignition, extinction, and often an associated hysteresis. The corresponding behavior and hysteresis under rapid gas composition changes in the milliseconds regime remain largely unexplored. However, such experiments can potentially be highly rewarding as catalytic properties of surfaces that have not yet equilibrated to the gas phase can be studied. Here, we use time-resolved Ambient Pressure X-ray Photoelectron Spectroscopy (tr-APXPS) to study ethylene oxidation on polycrystalline Pd during modulation of the C₂H₄:O₂ ratio. By combining 10<!--> <!-->Hz gas pulsing with 25<!--> <!-->kHz spectral acquisition, we track both gas phase and surface chemistry under non-equilibrium conditions and reveal and discuss a pronounced hysteresis.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"766 ","pages":"Article 122892"},"PeriodicalIF":1.8,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145617279","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles investigation on ethanol oxidation reaction over PdCu alloy surfaces for direct ethanol fuel cell applications","authors":"Patrik Chandra ,&nbsp;Mufidzatul Nur Hidayah ,&nbsp;Karna Wijaya ,&nbsp;Lala Adetia Marlina ,&nbsp;Aulia Sukma Hutama","doi":"10.1016/j.susc.2025.122907","DOIUrl":"10.1016/j.susc.2025.122907","url":null,"abstract":"<div><div>Harnessing ethanol as an alternative to fossil fuels is crucial for ensuring sustainability in the global energy sector. The direct ethanol fuel cell (DEFC) has emerged as one of the leading technologies for converting ethanol into electricity. Ethanol oxidation reaction (EOR) is the key process that controls the performance of DEFC. Therefore, in this study, we investigated the EOR process over PdCu alloy surfaces. The catalytic activity was also compared to that of pristine Pd and Cu to showcase the superiority of PdCu alloy in catalyzing EOR. Since the EOR network comprises several possible reaction pathways, it is essential to analyze the preferred pathway over each catalyst surface. C<img>C bond cleavage is essential to DEFC technology, as it produces more electrons, thereby increasing its efficiency. Our results demonstrated the ability of the PdCu alloy to reduce the activation energy of C<img>C cleavage to 0.92 eV, which is significantly lower than that of pristine Pd and Cu catalysts. Moreover, it is noteworthy that a surface composed of Pd and Cu is desirable, rather than a simple coating of the Pd surface with Cu. The findings from this research are valuable in designing a suitable catalyst to maximize DEFC performance.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"766 ","pages":"Article 122907"},"PeriodicalIF":1.8,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145737852","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploration of Ag-assisted oxygen etching on epitaxial graphene","authors":"Jianxin Wang,&nbsp;Jinzhe Zhang,&nbsp;Qun Cai","doi":"10.1016/j.susc.2025.122906","DOIUrl":"10.1016/j.susc.2025.122906","url":null,"abstract":"<div><div>The metal-catalyzed gas etching of graphene can efficiently obtain one-dimensional boundaries or nanoribbons <em>in situ</em> for further physical property measurement and exploration. Therefore, the studies to the structural details and their evolutions during etching are of great interest. In this work, silver is used as a catalyst for assisting oxygen to etch nanochannels on the surface of epitaxial graphene/SiC. A series of comparative experiments have been performed by using scanning tunneling microscopy, Raman spectroscopy and other research methods to investigate the effects of oxygen exposure and silver coverage. It is shown that O₂ and Ag play a synergistic role in the etching process. The optimum oxygen pressure for the etching is in the range of 10^–3 Torr, and the silver coverage needs to be &gt;0.5<em>ML</em>. The experimental results reveal that annealing with oxygen exposure can also corrode the SiC layer, forming the fragmented nanostructures with sizes &lt;10 <em>nm</em> at the early stage of etching. Two types of etching channels are observed on the sample surface with 1.5<em>ML</em> Ag. This work can pave the way for obtaining the well-controlled graphene boundaries or nanostructures with atom decoration on SiC substrates.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"766 ","pages":"Article 122906"},"PeriodicalIF":1.8,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683015","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimizing the performance of lithium-sulfur battery cathodes: A first-principles study on MnP Co-doped MoS2","authors":"Qing-Yun Wang,&nbsp;Xin-Yuan Xie,&nbsp;Yong-Chun Tong,&nbsp;Mei Wang,&nbsp;Gui-Rong Liu,&nbsp;Pei-Yue Li","doi":"10.1016/j.susc.2025.122905","DOIUrl":"10.1016/j.susc.2025.122905","url":null,"abstract":"<div><div>Based on first-principles calculation methods, we conducted a systematic investigation into the adsorption and conversion processes of polysulfides on the surfaces of undoped, Mn-doped, P-doped, and MnP co-doped MoS₂. The research findings reveal that the MnP co-doped MoS₂ structure possesses a relatively low formation energy. This characteristic enables it to exhibit exceptional adsorptivity, thereby effectively achieving stable anchoring of lithium polysulfides (LiPSs). Meanwhile, for the MnP-MoS₂ system, we observed that the synergistic effect significantly enhances the binding energy of LiPSs on the MoS₂ surface. This dual-doping strategy not only effectively promotes the conversion of polysulfides into the final products but also constructs a low-energy-barrier pathway for the decomposition of Li₂S, thereby significantly accelerating the kinetic reaction rates during the charge-discharge processes of lithium-sulfur (Li-S) batteries. Particularly noteworthy is that MnP-MoS₂ leads to a substantial reduction in the Gibbs free energy change from S₈ to Li₂S. This change provides more favorable thermodynamic conditions for the smooth progress of battery reactions.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"766 ","pages":"Article 122905"},"PeriodicalIF":1.8,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683018","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Real-space imaging and X-ray photoelectron spectroscopy of nitrogen segregation structures on Fe(100)","authors":"Markus Soldemo,&nbsp;Jonas Weissenrieder","doi":"10.1016/j.susc.2025.122874","DOIUrl":"10.1016/j.susc.2025.122874","url":null,"abstract":"<div><div>Surface nitrogen structures on Fe(100) obtained by bulk-to-surface nitrogen segregation are studied using a combination of high-resolution X-ray photoelectron spectroscopy (XPS) and real-space imaging using scanning tunneling microscopy (STM). The core-level XPS N 1s results show one sharp peak, suggesting that the N atoms are mainly located in one site. The binding energy is consistent with the literature value of the Fe(100)/c(2 × 2)-N structure, for which the nitrogen atoms reside in four-fold hollow sites. Furthermore, the STM-images show regions of well-ordered Fe(100)/c(2 × 2)-N structure and regions with a high density of anti-phase domain boundaries. Regions with narrow stripe-like, 3 N atoms wide, anti-phase c(2 × 2)-N domains were observed. The anti-phase domain boundaries between the stripe-shaped domains have higher N coverage than within large well-ordered Fe(100)/c(2 × 2)-N domains.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"765 ","pages":"Article 122874"},"PeriodicalIF":1.8,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145398505","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantum-engineered metal-doped and vacancy-modified GaS Monolayers for efficient SO₂ gas sensing: insights from adsorption, electronic structure, and recovery dynamics","authors":"Majid Poormohamadi,&nbsp;Hossein Roohi","doi":"10.1016/j.susc.2025.122894","DOIUrl":"10.1016/j.susc.2025.122894","url":null,"abstract":"<div><div>Efficient detection and removal of sulfur dioxide (SO₂) from the atmosphere are critical for environmental protection and public health. In this work, we employ quantum engineering approaches to explore the potential of metal-doped and vacancy-modified gallium sulfide monolayers (<strong>GaSML</strong>s) as reusable and sensitive SO₂ gas sensors. Using Grimme DFT-D approach, we systematically investigate the adsorption energies, charge transfer characteristics, electronic structure changes, work function modifications, and recovery times for SO₂ adsorption on pristine, vacancy-defective, and various metal-doped <strong>GaSML</strong> configurations. The adsorption energies calculated for <strong>GaSMLs</strong> (pristine and defective) range from −9.27 to −49.0 kcal/mol for sulfur-site modifications and from −3.0 to −9.59 kcal/mol for gallium-site modifications, demonstrating a wide range of adsorption capabilities that can be systematically modulated through defect engineering. Our results reveal that metal doping at sulfur sites, particularly with Mn, Cr, and Ni, significantly enhances SO₂ adsorption strength, charge transfer, and work function, accompanied by a notable narrowing of the band gap. These doped systems exhibit a balanced recovery time ranging from hundreds to thousands of seconds, suggesting practical reusability with mild external stimuli. Vacancy defects at sulfur sites also offer promising sensor performance with rapid desorption kinetics. Conversely, Fe doping, despite exhibiting the strongest adsorption, results in prohibitively long recovery times, limiting sensor applicability. This integrated analysis identifies Mn, Cr, and Ni-doped <strong>GaSML</strong>s as optimal candidates for high-performance, reusable SO₂ sensors, capable of efficient environmental SO₂ clearance. These findings provide valuable insights for the rational design of two-dimensional materials engineered at the quantum level for sustainable gas sensing and pollution control.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"766 ","pages":"Article 122894"},"PeriodicalIF":1.8,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683059","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles study on the effect of ceramic doping on the adsorption and migration behavior of Al atoms on TiN surfaces","authors":"Yuanjin Qian ,&nbsp;Shiyang Sun ,&nbsp;Duoduo Huang ,&nbsp;Hengbing Chen","doi":"10.1016/j.susc.2025.122915","DOIUrl":"10.1016/j.susc.2025.122915","url":null,"abstract":"<div><div>This study aims to elucidate the regulation mechanism of elemental doping on the adsorption and migration behavior of Al atoms on TiN surfaces, providing a theoretical basis for optimizing the wettability and bonding properties at metal-ceramic interfaces. Density functional theory (DFT) based first-principles calculations were employed to systematically investigate the electronic structure and mechanical properties of bulk TiN, alongside the adsorption configurations and migration behavior of Al atoms on typical low-index TiN surfaces ((100), (110), (111)_-N, (111)_-Ti). The regulatory effects of dopants on migration barriers were also evaluated. Results indicate that bulk TiN exhibits metal-covalent hybrid bonding and anisotropic elastic properties. Al atom adsorption energies show significant orientation and surface termination dependence, with the strongest adsorption on (111)_-N (∼7.87 eV) and the weakest on (100) (∼1.01 eV). Potential energy surface analysis and CI-NEB calculations revealed the following sequence of Al migration activation energies: TiN(111)_-Ti (≈0.124 eV) &lt; TiN(100) (≈0.498 eV) &lt; TiN(110) (≈1.252 eV) &lt; TiN(111)_-N (≈1.462 eV). This confirms that strong adsorption is typically accompanied by high migration barriers, which microscopically suppresses uniform spreading while promoting localized adhesion. Substitutional doping studies on TiN(100) demonstrated that transition metal elements differentially modulate Al migration barriers: V doping significantly reduces the barrier to ≈0.211 eV, enhancing surface diffusion; Nb has minimal effect; whereas Hf, Zr, Sc, and Y generally increase barriers (to ≈0.782, 0.836, 0.903, and 1.173 eV, respectively). This effect is attributed to dopant-induced local lattice distortion and altered electronic state distribution, reshaping the potential energy landscape and diffusion pathways. Conclusively, interfacial wettability depends on balancing adsorption strength and surface diffusion capability. Moderate adsorption enhances interfacial bonding strength, while maintaining a low migration barrier is essential to promote uniform spreading of the metal layer. Selecting appropriate doping elements effectively achieves this balance.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"766 ","pages":"Article 122915"},"PeriodicalIF":1.8,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145840086","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hydrogen interlayer adsorption on Ti-functionalized Mg(0001). A density functional theory research","authors":"Víctor A. Ranea","doi":"10.1016/j.susc.2025.122889","DOIUrl":"10.1016/j.susc.2025.122889","url":null,"abstract":"<div><div>Hydrogen storage is one of the growing topics in recent years. In the present manuscript, hydrogen adsorption on the pristine and titanium-functionalized Mg(0001) surface is studied applying density functional theory. Ti adsorption between the external layers is more stable than on the surface. Increasing slightly the Titanium coverage, increases the binding energy per Ti atom. Molecular hydrogen interaction with the clean Mg surface is weak (adsorption energy of <span><math><mo>≈</mo></math></span>-0.03 eV/H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>) whereas dissociative adsorption is not stable. However, hydrogen dissociative adsorption between the external layers near adsorbed Titanium atoms, is stable. This indicates the adsorbed Ti atoms enhance the hydrogen storage of the Mg surface. Hydrogen adsorption is less stable as its coverage increases (in the hydrogen low coverage regime). Charge density analysis and activation energy calculations are performed. Titanium-functionalized Mg(0001) surface seems to be a promising material in the topic hydrogen storage.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"765 ","pages":"Article 122889"},"PeriodicalIF":1.8,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145518126","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Elevated melting of hydrogen-disordered ice confined by MoS2 nanotubes: A molecular dynamics study of dual confinement geometries","authors":"Peyman Koohsari ,&nbsp;Muhammad Shadman ,&nbsp;Jamal Davoodi ,&nbsp;Zohreh Ahadi ,&nbsp;Chérif F. Matta","doi":"10.1016/j.susc.2025.122876","DOIUrl":"10.1016/j.susc.2025.122876","url":null,"abstract":"<div><div>While carbon-based nanomaterials have been extensively studied for water confinement, far less is known about the influence of molybdenum disulfide (MoS₂) nanotubes on the phase behavior of ice. Using molecular dynamics (MD) simulations, this study unveils how MoS₂ nanotubes, owing to their unique semi-polar hydrophilic surfaces, significantly affect the stability and melting of hexagonal ice under nanoconfinement. We investigate two distinct confinement modes: (1) within the nanotubes and (2) in the interstitial space between them for both hydrogen-ordered and defect-introduced ice structures. A striking ∼30 K upward shift in melting temperature is observed for hydrogen-disordered (defect-introduced) ice confined between nanotubes. This effect is absent in comparable carbon nanostructures, highlighting the critical role of defect-introduced ice and surface interactions. Furthermore, we systematically assess the influence of nanotube diameter and heating rate, revealing that melting behavior is dominated more by molecular-level interactions than by geometrical confinement alone. These results demonstrate the novel potential of MoS₂ as a tunable platform for phase-change control, with broad implications for cryopreservation, energy storage, pharmaceuticals, and the design of nanostructured thermal materials.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"765 ","pages":"Article 122876"},"PeriodicalIF":1.8,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145518124","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}