Surface Science最新文献

{"title":"Atomic-scale insights into the adsorption and dissociation of H2O2 on 4H-SiC surfaces","authors":"Jiayu Zhang ,&nbsp;Jianlin Sun ,&nbsp;Erchao Meng ,&nbsp;Daoxin Su ,&nbsp;Qianhao Chang ,&nbsp;Xinchun Chen","doi":"10.1016/j.susc.2026.122931","DOIUrl":"10.1016/j.susc.2026.122931","url":null,"abstract":"<div><div>Hydrogen peroxide (H₂O₂) plays a critical role in surface oxidation and corrosion during the chemical mechanical polishing (CMP) of silicon carbide (SiC). A systematic density functional theory (DFT) study was conducted to investigate the adsorption and dissociation behaviors of H₂O₂ on SiC surfaces. Through geometric optimization, transition state analysis, and electronic structure characterization, the detailed reaction mechanisms of H₂O₂ and its process-derived intermediates (such as OH, OOH, and O₂) on different SiC surfaces were elucidated. The results indicate that H₂O₂ undergoes strong dissociative adsorption on SiC surfaces due to its high reactivity. Compared to the C-terminated surface, intermediates including OH, OOH, and O₂ exhibit consistently higher adsorption energies on the Si-terminated surface, suggesting stronger reactivity of the Si-face. Furthermore, two distinct reaction pathways were identified for the initial dissociation of H₂O₂ on the SiC (0001) Si-face. The surface reconstruction induced by the initial dissociation step significantly influences the activation energy of subsequent reactions. These computational insights provide an atomic-scale understanding of the oxidation mechanism of H₂O₂ on SiC surfaces, offering theoretical guidance for the design of CMP slurries.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"768 ","pages":"Article 122931"},"PeriodicalIF":1.8,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026267","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":"Industrial exhaust gases sensors application of Pd-, Pt-, and Rh-doped MoSTe monolayers: A DFT study","authors":"Nan Liu ,&nbsp;Pan Zhang ,&nbsp;Sheng Xu ,&nbsp;Tianyan Jiang","doi":"10.1016/j.susc.2026.122945","DOIUrl":"10.1016/j.susc.2026.122945","url":null,"abstract":"<div><div>This study investigates the sensing performance of single-atom Pd-, Pt-, and Rh-doped MoSTe monolayers toward the industrial exhaust gases CO, NO, and H₂S using density functional theory (DFT). Metal doping enhances the adsorption strength and electronic activity of MoSTe, leading to a transition from weak physisorption to stronger chemisorption. Pd-MoSTe shows superior sensing behavior for CO and NO, while Pt-MoSTe and Rh-MoSTe exhibit better affinity and reversibility toward H₂S. In addition, H₂O shows much weaker adsorption than the target gases, confirming good humidity resistance. These results highlight the tunable selectivity of metal-modified MoSTe and provide theoretical guidance for designing high-performance industrial gas sensors.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"768 ","pages":"Article 122945"},"PeriodicalIF":1.8,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146174513","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":"Growth, structure, and morphology of ultra-thin tin oxide phases forming on Pt3Sn(111) single crystals upon exposure to oxygen","authors":"N. Braud ,&nbsp;H.J. Wallander ,&nbsp;L. Buß ,&nbsp;M. Löfstrand ,&nbsp;J. Blomqvist ,&nbsp;C. Berschauer ,&nbsp;A. Morales Rodriguez ,&nbsp;P.M. Kofoed ,&nbsp;A. Resta ,&nbsp;J.-O. Krisponeit ,&nbsp;T. Schmidt ,&nbsp;E. Lundgren ,&nbsp;J.I. Flege ,&nbsp;J. Falta ,&nbsp;L.R. Merte","doi":"10.1016/j.susc.2025.122927","DOIUrl":"10.1016/j.susc.2025.122927","url":null,"abstract":"<div><div>Here we report an investigation of ultrathin tin oxide films on Pt<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Sn(111) using low-energy electron microscopy (LEEM), microspot low-energy electron diffraction (<span><math><mi>μ</mi></math></span>-LEED), scanning tunneling microscopy (STM), surface X-ray diffraction (SXRD), and high-resolution X-ray photoelectron spectroscopy (XPS). Oxidation at <span><math><mo>∼</mo></math></span>390–410 <span><math><mrow><mo>°</mo><mi>C</mi></mrow></math></span> produces triangular, two-dimensional oxide islands that nucleate rapidly and exhibit self-limited lateral growth, attributed to limited Sn diffusion from the subsurface of the crystal. <span><math><mi>μ</mi></math></span>-LEED shows that the initially formed <span><math><mrow><mo>(</mo><mn>4</mn><mo>×</mo><mn>4</mn><mo>)</mo></mrow></math></span> Sn oxide is subsequently converted to a more oxygen-rich <span><math><mrow><mo>(</mo><mn>2</mn><mo>×</mo><mn>2</mn><mi>n</mi><mo>)</mo></mrow></math></span> “stripe” phase. At 630 <span><math><mrow><mo>°</mo><mi>C</mi></mrow></math></span>, enhanced Sn mobility enables a closed <span><math><mrow><mo>(</mo><mn>4</mn><mo>×</mo><mn>4</mn><mo>)</mo></mrow></math></span> film. The <span><math><mrow><mo>(</mo><mn>2</mn><mo>×</mo><mn>2</mn><mi>n</mi><mo>)</mo></mrow></math></span> phase is shown to consist of a <span><math><mrow><mo>(</mo><mn>2</mn><mo>×</mo><mn>2</mn><mo>)</mo></mrow></math></span> Sn lattice modulated by 1D stripe defects with spacings of <span><math><mrow><mi>n</mi><mo>=</mo><mn>4</mn></mrow></math></span>–6 atomic rows; LEED and SXRD measurements show diffraction features corresponding to this striped superstructure. The two oxides can be distinguished in XPS by their O 1s lineshapes: the <span><math><mrow><mo>(</mo><mn>4</mn><mo>×</mo><mn>4</mn><mo>)</mo></mrow></math></span> phase shows a clear doublet attributable to distinct O species, whereas the <span><math><mrow><mo>(</mo><mn>2</mn><mo>×</mo><mn>2</mn><mi>n</mi><mo>)</mo></mrow></math></span> phase exhibits a broader envelope consistent with a distribution of O coordination environments. The Sn 3d<span><math><msub><mrow></mrow><mrow><mn>5</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span> spectra are similar for both phases, reflecting closely related Sn bonding motifs. The spectra are consistent with those of previous near-ambient-pressure XPS measurements, suggesting that the surface oxides forming under CO oxidation conditions are similar to those studied here.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"767 ","pages":"Article 122927"},"PeriodicalIF":1.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145927568","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":"Modeling indium migration on vicinal GaN(0001): An Ab initio study","authors":"Hirotaka Nishizawa ,&nbsp;Yudai Takei ,&nbsp;Akira Kusaba ,&nbsp;Paweł Kempisty ,&nbsp;Yoshihiro Kangawa","doi":"10.1016/j.susc.2026.122930","DOIUrl":"10.1016/j.susc.2026.122930","url":null,"abstract":"<div><div>The study investigates the adsorption energy, surface migration potential, and Ehrlich-Schwoebel barrier (E_ESB) of an indium adatom on reconstructed vicinal GaN(0001) surfaces during metalorganic chemical vapor deposition (MOCVD) using ab initio calculations. Under typical MOCVD conditions, surface reconstruction with excess gallium (coverage of 25%) has been expected to appear on the terraces of vicinal GaN (0001). Additionally, Step A, with weak Ga-Ga bonds, and nitrogen-terminated Step B coexist on the vicinal GaN(0001) tilted toward [10-10]. On the terrace, the activation energy for indium migration is estimated at 0.13 eV. The activation energy for indium migration from the upper to the lower terrace, E_ESB, is 0.98 eV crossing Step A and 0.72 eV crossing Step B. An indium adatom prefers to stabilize at the sites adjacent to Step B, forming an In-N bond with a nitrogen atom at the step edge and two In-Ga bonds with gallium atoms on the lower terrace. The indium adsorption energy at the site adjacent to Step B is 0.34 eV lower than on the terrace. This study also analyzes the indium migration potentials on the vicinal GaN(0001) tilted toward [11-20]. Consequently, we obtain the surface migration potentials of indium adatoms, which are crucial yet previously missing surface properties necessary for simulating InGaN MOCVD on vicinal GaN(0001).</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"767 ","pages":"Article 122930"},"PeriodicalIF":1.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023186","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":"Aldol condensation of acetaldehyde on oxidized and sputtered Mo(100) surfaces","authors":"Ashutosh Mishra,&nbsp;J. Will Medlin","doi":"10.1016/j.susc.2025.122929","DOIUrl":"10.1016/j.susc.2025.122929","url":null,"abstract":"<div><div>The roles of surface defects and oxygen vacancies on transition metal oxide surfaces have been extensively studied in the context of tuning catalytic properties. To gain further insights into recent reports of aldol condensation catalysis on molybdenum oxides, we investigated condensation of acetaldehyde on oxidized and sputtered Mo(100) using surface science probes. X-ray photoelectron spectroscopy (XPS) analysis reveals that sputtering promotes the formation of MoO_x suboxides (0 &lt; <em>x</em> &lt; 2) and effectively generates oxygen vacancies. Temperature-programmed desorption and high-resolution electron energy loss spectroscopy demonstrate that the oxidized Mo(100) surface facilitated aldol coupling reactions, likely through surface-bound enolate intermediates, leading to crotonaldehyde desorption. The sputtered (reduced) surfaces enhance interaction of surface-bound species and favor reductive coupling pathways to alkenes. Reductive coupling of acetaldehyde proceeds through pinacolate intermediates to form unsaturated olefins. These findings highlight the critical role of surface oxygen vacancies and metal oxidation state in directing selectivity and kinetics for oxygenate coupling reactions on molybdenum-based catalysts.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"767 ","pages":"Article 122929"},"PeriodicalIF":1.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145927567","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":"In-situ atom probe analysis of field-assisted etching of tungsten in O2 and H2O","authors":"Shigekazu Nagai,&nbsp;Eiji Oyaizu,&nbsp;Tatsuo Iwata","doi":"10.1016/j.susc.2025.122928","DOIUrl":"10.1016/j.susc.2025.122928","url":null,"abstract":"<div><div>Field-assisted chemical etching of tungsten (W) demonstrates significantly greater efficacy in H₂O than in O₂. In this study, in-situ atom-probe mass spectrometry combined with field-ion microscopy (FIM) was employed to identify ion species as a function of the applied field strength. Under 1 × 10⁻³ Pa O₂, FIM images transitioned from a clean W&lt;011&gt; surface to a ring-encircled pattern over approximately 255 min. In contrast, under 1 × 10⁻⁴ Pa of H₂O, similar morphological evolution and nano-protrusion formation were completed within 116 min, despite the lower pressure, indicating accelerated etching of tungsten in H₂O. Atom-probe spectra revealed a field-dependent transition: at higher fields, W³⁺ is predominant, whereas at ≤ 28 V nm⁻¹, the intensities of WO₂⁺/WO₂²⁺/WO₃²⁺ increased notably at 22 V nm⁻¹ in H₂O. Furthermore, when compared at equal pressures, the etch rate in H₂O was two orders of magnitude higher than that in O₂, highlighting its processing advantage. These findings establish a field-dependent and species-specific mechanism underlying the accelerated etching behavior in H₂O and offer practical guidance for fabricating size-controlled W nano-protrusions for high-brightness electron and ion emitter applications.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"767 ","pages":"Article 122928"},"PeriodicalIF":1.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145927566","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":"Mn high magnetic moments for surface ordered alloys of MnxAu1−x on Cu(001) and Ag(001): density functional calculations","authors":"J.U. Gallardo-Zazueta ,&nbsp;S. Meza-Aguilar ,&nbsp;J.J. Molina-Duarte ,&nbsp;F.C. Delgado-Nieblas","doi":"10.1016/j.susc.2025.122917","DOIUrl":"10.1016/j.susc.2025.122917","url":null,"abstract":"<div><div>This study extends the experimental work of Ismet Gelen et al. (2024) [Physica Status Solidi B 26, 2300,518], investigating the growth, morphology, and structure of Mn_xAu₁₋<em>_x</em> films on Cu(001) and Ag(001) surfaces. We provide a theoretical analysis of these alloys on noble metal substrates, both fcc structures. Using firstprinciples density functional theory (DFT) with the generalized gradient approximation, we systematically examined the magnetic phases. Our findings reveal that the lowest-energy configuration on both substrates is ferromagnetic at lower Mn concentrations. Notably, Mn remains in a high-spin state in all cases, while the average magnetic moment diminishes with increasing Mn content.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"767 ","pages":"Article 122917"},"PeriodicalIF":1.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145885890","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":"The synergistic effect of W-modification and oxygen vacancies on ZnO for detecting NO2: A DFT study","authors":"Ziyu Chen,&nbsp;Haojie Lv,&nbsp;Chunli Diao,&nbsp;Guanwei Jia,&nbsp;Cheng Gu","doi":"10.1016/j.susc.2025.122916","DOIUrl":"10.1016/j.susc.2025.122916","url":null,"abstract":"<div><div>In this paper, the adsorption properties of NO₂ on W-modification ZnO, based on the synergistic effect of Wolframium (W) and Oxygen vacancy defects, has been investigated using density functional theory (DFT) calculations. The modulation of hypervalent transition metal W greatly changed the electronic structure of the crystal plane, which could promote the generation of oxygen vacancy defects on the crystal plane. Under the synergistic effect of W-doped and oxygen vacancies, the conductivity of the ZnO (002) could be effectively enhanced, that would mean the improvement of NO₂ adsorption. Energy analysis shows that the adsorption energy is improved from the original -0.752 eV to -7.506 eV, a 9.98-fold enhancement. Mulliken charge population analysis shows that the charge transfer amount increased from -0.316 e to -0.941 e, which is 2.97 times higher. Theoretical calculations show that the sensitivity in adsorption of NO₂ can reach 18.626, which is about 24.4 times that of the intrinsic one. Moreover, the W-doped ZnO material exhibits superior adsorption selectivity for NO₂ compared to other gases such as CO, CO₂, H₂, and NO, which can provide new ideas for the design of NO₂ gas sensors with ultra-low concentrations.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"767 ","pages":"Article 122916"},"PeriodicalIF":1.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145842862","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":"Theoretical study of gas adsorption properties of a two-dimensional C3N layer","authors":"Zhihong Zheng,&nbsp;Lifeng Wang,&nbsp;Xiaopeng Yang,&nbsp;Yizhong Lu","doi":"10.1016/j.susc.2025.122909","DOIUrl":"10.1016/j.susc.2025.122909","url":null,"abstract":"<div><div>As a brand-new two-dimensional semiconductor material, C₃N has excellent electrical and magnetic properties. It is an emerging material for making gas sensors. In this paper, based on first principles and Density Functional Theory (DFT), we investigate the properties exhibited by C₃N when different gases adsorbed on it. These gases include harmful ones that have not been studied before, and the calculation of electrical conductivity is introduced to evaluate the effect of gas adsorption on the electrical conductivity of C₃N. Because of the weak interaction between C₃N and CH₃OH, HCHO, COCl₂, CH₄, H₂S, N₂, NH₃, no charge overlap is generated and the gas molecules are considered to be physisorbed. There are weak chemical bonds between HCl, HBr, HCN and C₃N, which exhibit weak chemisorption. The strong interaction between C₂H₂, Cl₂ and C₃N forms a chemical bond, which is manifested as chemisorption, and changes the electronic properties of C₃N after adsorption. This suggests that C₃N has great potential for the detection of C₂H₂ and Cl₂.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"767 ","pages":"Article 122909"},"PeriodicalIF":1.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145885889","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":"Square Fe–TPyP metal–organic framework on Ag(100) showing high/low junction variants and dose-dependent growth","authors":"Rafael Reis Barreto ,&nbsp;Iago Aédon Silva Prior ,&nbsp;Eidsa Brenda da Costa Ferreira ,&nbsp;Vanessa Carreño-Diaz ,&nbsp;Igor Stein Weiler ,&nbsp;Alisson Steffli Thill ,&nbsp;Fabiano Bernardi ,&nbsp;Abner de Siervo","doi":"10.1016/j.susc.2025.122897","DOIUrl":"10.1016/j.susc.2025.122897","url":null,"abstract":"<div><div>In this study, we report a surface-confined metal–organic networks (SMON) obtained by post-depositing Fe onto a sub-monolayer of 5,10,15,20-tetra(4-pyridyl)porphyrin on Ag(100) and activating at 350 K. Scanning tunneling microscopy (STM) reveals a rectangular/square lattice built from pyridyl–Fe–pyridyl nodes, coexisting with close-packed TPyP domains. Two reproducible junction motifs emerge at identical lattice positions: high-contrast nodes and lower-contrast nodes, consistent with, respectively, an on-top Fe bridge above and below the pyridyl plane, which is stabilized closer to Ag(100). Raising the activation temperature by heat treatment to 400 K, the island density decreases, and the median island size increases. Increasing the Fe dose at 350 K, the islands grow up to <span><math><mo>∼</mo></math></span>90 molecules per island before a plateau, indicating a crossover from diffusion-limited to site/supply-limited growth. At 450 K, intramolecular metalation proceeds without long-range coordination, resulting in a metalated, but unlinked, monolayer. These observations establish a temperature and dose window for assembling Fe–TPyP SMON on Ag(100) and highlight how substrate registry and coordination chemistry produce distinct junction heights within an otherwise rigid square metric. We report a new motif that appears at 350 K, characterized by an ordered phase resembling a double-lobed linker node that forms extended domains.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"766 ","pages":"Article 122897"},"PeriodicalIF":1.8,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683016","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}