Surface Science最新文献

{"title":"Hydrogen evolution activity of C24N24-based single-atom catalysts: Insights from first-principles calculations and explainable machine learning","authors":"Junkai Wang ,&nbsp;Hongjie Tian ,&nbsp;Zhenxia Huang ,&nbsp;Jingyi Xing ,&nbsp;Peige Zhang ,&nbsp;Xin Zhang ,&nbsp;Haixin Qi ,&nbsp;Qianku Hu ,&nbsp;Aiguo Zhou","doi":"10.1016/j.susc.2026.122948","DOIUrl":"10.1016/j.susc.2026.122948","url":null,"abstract":"<div><div>Efficient and low-cost electrocatalysts are crucial for sustainable hydrogen production via water splitting. Here, 33 single-atom catalysts (SACs) supported on C₂₄N₂₄ were systematically investigated using first-principles calculations. Structural, thermal, and electrochemical stability analyses indicate that only In-, Si-, Ge-, and Bi-C₂₄N₂₄ are stable under operating conditions. Hydrogen adsorption free energy calculations reveal that Ge-C₂₄N₂₄ exhibits the most optimal ΔG_H* for acidic HER (-0.14 eV), followed by In-C₂₄N₂₄ (-0.38 eV). In alkaline media, Ge-C₂₄N₂₄ also shows the most favorable thermodynamic profile (0.21 eV). However, explicit kinetic analysis of the water dissociation step demonstrates high activation barriers (&gt;1.83 eV) for all candidates, indicating sluggish alkaline HER kinetics. Machine-learning analysis based on the SISSO algorithm identifies metal charge, electronegativity, metal-nitrogen distance, valence electron count, electron affinity, and first ionization energy as key descriptors governing HER activity trends. Overall, Ge-C₂₄N₂₄ emerges as a promising SAC for acidic HER, while the large water dissociation barriers highlight the intrinsic kinetic limitations of C₂₄N₂₄-supported SACs for alkaline HER. These findings provide mechanistic insights and theoretical guidance for rational catalyst design.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"768 ","pages":"Article 122948"},"PeriodicalIF":1.8,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147385539","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":"Stability, electronic structure, and photocatalytic water‑splitting performance of monolayer Li2WS4: A first‑principles study","authors":"Xiaofei Sheng ,&nbsp;Zhiming Zhou ,&nbsp;Xiaoxiao Rao","doi":"10.1016/j.susc.2026.122943","DOIUrl":"10.1016/j.susc.2026.122943","url":null,"abstract":"<div><div>The exploration of stable two‑dimensional semiconductors with distinctive electronic and optical properties is of fundamental interest for advancing optoelectronic and photocatalytic applications. In this work, we systematically investigate the structural stability, electronic structure, and optical characteristics of monolayer Li₂WS₄ using first‑principles calculations. The monolayer is predicted to be dynamically and thermally stable under ambient conditions. It exhibits a bandgap of 3.18 eV, with band edges positioned at −4.19 eV and −7.37 eV, satisfying the thermodynamic band‑edge requirements for photocatalytic water splitting. Notably, the material demonstrates a remarkably high hole mobility of 2330 cm²/ Vs and a strong optical absorption coefficient exceeding ∼10⁵ cm⁻¹ in the ultraviolet region. In addition, a significant exciton binding energy of 2.51 eV is obtained from GW₀‑BSE calculations. These results reveal monolayer Li₂WS₄ as a stable 2D semiconductor with notable electronic and optical properties, offering a valuable platform for further exploration in nano‑optoelectronics and related energy‑conversion systems.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"768 ","pages":"Article 122943"},"PeriodicalIF":1.8,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146174512","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":"Insights into the atomic scale structure, bond characteristics and wetting behavior of β-Sn(1¯21¯)/Ag3Sn(21¯1) interface: A first-principles investigation","authors":"Chenghuang Tang ,&nbsp;Ce Zhang ,&nbsp;Liangwei Li ,&nbsp;Peilin Qing ,&nbsp;Zihao Li ,&nbsp;Wenchao Yang ,&nbsp;Yongzhong Zhan","doi":"10.1016/j.susc.2026.122932","DOIUrl":"10.1016/j.susc.2026.122932","url":null,"abstract":"<div><div>Previous studies have indicated that the addition of Ag₃Sn enhances the tensile strength of the Sn-Bi alloy. However, the underlying mechanism remains incompletely understood. Therefore, this paper focuses on investigating the Ag₃Sn/β-Sn interface to elucidate this mechanism. The interfacial properties and wetting behavior of β-Sn(<span><math><mrow><mover><mn>1</mn><mo>¯</mo></mover><mn>2</mn><mover><mn>1</mn><mo>¯</mo></mover></mrow></math></span>)/Ag₃Sn(<span><math><mrow><mn>2</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>1</mn></mrow></math></span>) interface have been investigated by means of first-principles calculations. The surface energies of β-Sn(<span><math><mrow><mover><mn>1</mn><mo>¯</mo></mover><mn>2</mn><mover><mn>1</mn><mo>¯</mo></mover></mrow></math></span>) surface with more than 9-layers and Ag₃Sn(<span><math><mrow><mn>2</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>1</mn></mrow></math></span>) surface with more than 6-layers are found to converge to 0.531 J/m² and 0.715 J/m², respectively. The adhesion work, interfacial energy and contact angle of six β-Sn(<span><math><mrow><mover><mn>1</mn><mo>¯</mo></mover><mn>2</mn><mover><mn>1</mn><mo>¯</mo></mover></mrow></math></span>)/Ag₃Sn(<span><math><mrow><mn>2</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>1</mn></mrow></math></span>) interfaces were investigated. The results exhibit that Sn-hollow A-Ag interface configuration is the preferred equilibrium structure for the β-Sn(<span><math><mrow><mover><mn>1</mn><mo>¯</mo></mover><mn>2</mn><mover><mn>1</mn><mo>¯</mo></mover></mrow></math></span>)/Ag₃Sn(<span><math><mrow><mn>2</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>1</mn></mrow></math></span>) interface. In the Sn-hollow A-Ag interface model, severe atomic rearrangements were observed for the interfacial Sn atoms on the β-Sn(<span><math><mrow><mover><mn>1</mn><mo>¯</mo></mover><mn>2</mn><mover><mn>1</mn><mo>¯</mo></mover></mrow></math></span>) side. The contact angles for all six interface models were calculated. Analysis of electron differential density, density of states, and Mulliken overlap populations indicates that the interfacial bond characteristics of β-Sn(<span><math><mrow><mover><mn>1</mn><mo>¯</mo></mover><mn>2</mn><mover><mn>1</mn><mo>¯</mo></mover></mrow></math></span>)/Ag₃Sn(<span><math><mrow><mn>2</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>1</mn></mrow></math></span>) interface are primarily composed of Sn-Ag covalent bonds and Sn-Sn covalent bonds.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"768 ","pages":"Article 122932"},"PeriodicalIF":1.8,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146174581","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":"Molecular mechanisms underlying the competitive adsorption of aromatic compounds on graphene in aqueous solution","authors":"Bin Li ,&nbsp;Hao Shi ,&nbsp;Quan Kong ,&nbsp;Zhaolin Yan ,&nbsp;Long Han ,&nbsp;Aze Ren","doi":"10.1016/j.susc.2026.122947","DOIUrl":"10.1016/j.susc.2026.122947","url":null,"abstract":"<div><div>The removal of aromatic compounds with graphene-based adsorbents has long been a focal point in water treatment engineering. However, the competitive adsorption arising from the complex components in real aquatic environments remains poorly understood. In this study, the individual and competitive adsorption of aromatic compounds on graphene were investigated using molecular dynamics simulations. The results demonstrate that while all three aromatics tend to bind strongly with graphene in face-to-face configurations in individual adsorption, their behaviors diverge under competition. Contrary to prediction based on hydrophobicity, mildly hydrophilic phenol exhibits the strongest individual affinity. Nevertheless, phenol molecules exhibit limited competitiveness in multi-component adsorption. In mixtures, strongly hydrophobic toluene and benzene aggregate into a stable hybrid cluster where the core is formed by toluene due to its higher hydrophobicity. The cluster collectively outcompetes single phenol molecules and displaces them from the graphene surface, forming a layered adsorption structure. Within the final configuration, toluene molecules reside closest to the graphene, followed by benzene and then phenol. Toluene molecules maintain face-to-face configurations while benzene molecules lose their orientational preference owing to the weak competitiveness. This work elucidates the competitive adsorption of aromatic compounds, offering crucial molecular-level insights for designing effective graphene adsorbents in realistic wastewater treatment.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"768 ","pages":"Article 122947"},"PeriodicalIF":1.8,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146174582","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":"Atomic-scale insights into the oxidation mechanisms of Ti3AlC2: The roles of surface termination and dopants","authors":"Xiaolu Xiong ,&nbsp;Shujuan Wang ,&nbsp;Zhongya Pang ,&nbsp;Xueqiang Zhang ,&nbsp;Zhenqiang Jiang ,&nbsp;Guangshi Li ,&nbsp;Xingli Zou ,&nbsp;Xionggang Lu","doi":"10.1016/j.susc.2026.122942","DOIUrl":"10.1016/j.susc.2026.122942","url":null,"abstract":"<div><div>Ti₃AlC₂, a ternary MAX phase ceramic with nanolaminated structure, requires a fundamental understanding of its oxidation behavior to improve its high-temperature oxidation resistance. This study employs density functional theory (DFT) calculations to systematically investigate the oxidation mechanisms of Ti₃AlC₂, with a focus on both Al- and Ti-terminated Ti₃AlC₂(0001) surfaces, and to explore the role of elemental doping. The results reveal that the Al-terminated Ti₃AlC₂(0001) surface exhibits stronger interaction with oxygen, proved by more electron transferred from Al atoms to O atoms, leading to shorter Al-O bonds and more negative adsorption energies. Moreover, the lower oxygen migration barrier on the Al-terminated surface indicates enhanced oxygen mobility, accompanied by charge redistribution. Furthermore, Sn and Si doping in Ti₃AlC₂ can effectively suppressing oxidation by weakening the interaction between oxygen and the surfaces. These findings provide atomic-scale insights into the oxidation mechanisms of Ti₃AlC₂ and a theoretical foundation for designing oxidation-resistant MAX phase ceramics.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"768 ","pages":"Article 122942"},"PeriodicalIF":1.8,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146174209","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":"Preface - Young Investigator 2025","authors":"Hans-Peter Steinrück","doi":"10.1016/j.susc.2026.122950","DOIUrl":"10.1016/j.susc.2026.122950","url":null,"abstract":"","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"768 ","pages":"Article 122950"},"PeriodicalIF":1.8,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147385540","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":"Correlation between infrared spectra features and coverage of different adsorption sites for the NO/Pd(111) system","authors":"Sayantani Sikder ,&nbsp;Esteban L. Fornero ,&nbsp;J. Anibal Boscoboinik","doi":"10.1016/j.susc.2026.122940","DOIUrl":"10.1016/j.susc.2026.122940","url":null,"abstract":"<div><div>This study investigates the adsorption of nitric oxide (NO) on Pd(111) surfaces at 200 K using infrared reflection absorption spectroscopy (IRRAS). Peak positions and areas are used as proxies for tracking coverage of different species, serving as groundwork for in-situ experiments that need real-time tracking of surface species. We derived a mathematical model correlating NO coverage with dose, consistent with the Molecular Langmuir Model. Distinct correlations are observed between coverage and spectral features (peak position and peak area for the NO vibration): at lower coverages (θ&lt;0.6), the total integrated peak areas are linearly corelated to coverage; at higher coverages (θ&gt;0.6), the peak center for a compressed-hollow site becomes the primary coverage indicator, showing a linear relationship between wavenumber and coverage. Note that this study addresses coverages below saturation. These findings refine our understanding of NO adsorption and establish a foundation for real-time <em>in situ</em> transient kinetics studies of chemical reactions involving NO on Pd(111).</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"768 ","pages":"Article 122940"},"PeriodicalIF":1.8,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146174210","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":"STM image contrast of arachidic acid on graphite: A DFT study","authors":"Loji K Thomas","doi":"10.1016/j.susc.2026.122941","DOIUrl":"10.1016/j.susc.2026.122941","url":null,"abstract":"<div><div>The image contrast in scanning tunneling microscopy (STM) images of arachidic acid, a long-chain fatty acid, adsorbed on graphite is explained by density functional theory (DFT). Simulated STM images based on first-principles calculations show that the carboxyl moiety possesses a higher local density of states (LDOS); however, that alone might not guarantee its appearance in the STM image. It might appear brighter or dimmer based on its topographical position relative to the graphene layer underneath. When the experimental image is compared to the optimized geometry of the dimers on graphene, a perfectly planar carboxylic cyclic dimer is unlikely to result. This leads to a minor but important amendment of the interpretation of the location of the carboxyl region as well as the dark region between rows in the STM image. A possible tunneling channel for this system is proposed, where only the composite graphene+arachidic system can tunnel into the tip states under normal bias conditions.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"768 ","pages":"Article 122941"},"PeriodicalIF":1.8,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146174211","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":"Electronic-optical-thermoelectric responses of Co-doped hexagonal BaO monolayers to NH3 and NO2 adsorption: A DFT and machine learning study","authors":"Hoang Van Ngoc ,&nbsp;Trieu Quynh Trang","doi":"10.1016/j.susc.2026.122946","DOIUrl":"10.1016/j.susc.2026.122946","url":null,"abstract":"<div><div>The adsorption of NH₃ and NO₂ molecules on Co-doped BaO monolayers was systematically investigated using density functional theory combined with machine learning. Pristine Co-BaO exhibits half-metallicity, which is preserved upon NH₃ adsorption, whereas NO₂ adsorption induces a transition to a narrow-bandgap semiconductor. Thermo-mechanical analysis reveals a significant increase in bulk modulus, particularly for NO₂, alongside a reduction in shear modulus, while heat capacities and thermal expansion remain nearly unchanged. Transport calculations show that the Seebeck coefficient exhibits strong fluctuations with chemical potential and slight temperature dependence, with distinct modifications upon gas adsorption. Electrical conductivity is enhanced by NH₃ but suppressed by NO₂, while thermal conductivity is markedly increased by NH₃ and reduced by NO₂, reflecting contrasting impacts on charge and heat transport. Optical properties also display noticeable peak shifts in the dielectric function, absorption coefficient, and JDOS spectrum. These comprehensive results highlight the potential of Co-BaO monolayers as promising candidates for selective NH₃ and NO₂ gas sensing applications.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"768 ","pages":"Article 122946"},"PeriodicalIF":1.8,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146174514","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":"C6N8 carbon-nitride monolayer as a sensitive SERS-active sensor and carrier for methimazole: DFT, solvent and docking insights","authors":"Jamelah S. Al-Otaibi ,&nbsp;Y. Sheena Mary ,&nbsp;Unnati Jethawa ,&nbsp;Brahmananda Chakraborty ,&nbsp;Maria Cristina Gamberini","doi":"10.1016/j.susc.2026.122944","DOIUrl":"10.1016/j.susc.2026.122944","url":null,"abstract":"<div><div>This study uses density functional theory (B3LYP/6-311++G*) to investigate how a C₆N₈ carbon-nitride monolayer interacts with the antithyroid drug methimazole (MHZ), and to assess the monolayer’s potential as both a sensor (including SERS-like Raman enhancement activity) and a drug carrier. Three adsorption orientations (A1-A3) were optimized and analyzed in vacuum and aqueous media. All complexes are strongly stabilized: interaction energies in vacuum are -218.12, -216.75 and -211.90 kcal mol^-1 (A1-A3) and become even more favorable in water (-238.73, -233.13, -232.30 kcal mol^-1). The pristine C₆N₈ band gap (3.89 eV) narrows upon complexation (vacuum: 1.79-3.10 eV; water: 2.94-3.26 eV), consistent with charge transfer from MHZ (HOMO) to C₆N₈ (LUMO). TD-DFT and vibrational analyses show new and shifted modes indicative of increased polarizability and SERS-like Raman enhancement. Noncovalent interaction analyses (RDG and ELF) indicate that A2 and A3 are dominated by van-der-Waals contacts, while A1 displays both strong electrostatic (hydrogen-bond like) attraction and VDW contributions; ELF maps support electron delocalization consistent with long-range noncovalent binding. Docking against protein 7XW5 yields substantially improved scores for the complexes (≈ -136 to -152 versus free MHZ (-68), suggesting C₆N₈ could also function as a drug-delivery scaffold. Overall, the C₆N₈ monolayer shows promising selectivity, strong adsorption, SERS-like Raman enhancement responsiveness and dual utility as a sensor and carrier for MHZ.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"768 ","pages":"Article 122944"},"PeriodicalIF":1.8,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146174511","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}