Pub Date : 2026-05-01Epub Date: 2026-01-16DOI: 10.1016/j.susc.2026.122931
Jiayu Zhang , Jianlin Sun , Erchao Meng , Daoxin Su , Qianhao Chang , Xinchun Chen
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.
{"title":"Atomic-scale insights into the adsorption and dissociation of H2O2 on 4H-SiC surfaces","authors":"Jiayu Zhang , Jianlin Sun , Erchao Meng , Daoxin Su , Qianhao Chang , Xinchun Chen","doi":"10.1016/j.susc.2026.122931","DOIUrl":"10.1016/j.susc.2026.122931","url":null,"abstract":"<div><div>Hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) 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 H<sub>2</sub>O<sub>2</sub> on SiC surfaces. Through geometric optimization, transition state analysis, and electronic structure characterization, the detailed reaction mechanisms of H<sub>2</sub>O<sub>2</sub> and its process-derived intermediates (such as OH, OOH, and O<sub>2</sub>) on different SiC surfaces were elucidated. The results indicate that H<sub>2</sub>O<sub>2</sub> undergoes strong dissociative adsorption on SiC surfaces due to its high reactivity. Compared to the C-terminated surface, intermediates including OH, OOH, and O<sub>2</sub> 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 H<sub>2</sub>O<sub>2</sub> 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 H<sub>2</sub>O<sub>2</sub> 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}
Pub Date : 2026-05-01Epub Date: 2026-02-06DOI: 10.1016/j.susc.2026.122945
Nan Liu , Pan Zhang , Sheng Xu , Tianyan Jiang
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.
{"title":"Industrial exhaust gases sensors application of Pd-, Pt-, and Rh-doped MoSTe monolayers: A DFT study","authors":"Nan Liu , Pan Zhang , Sheng Xu , 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 H<sub>2</sub>S 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 H<sub>2</sub>S. In addition, H<sub>2</sub>O 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}
Pub Date : 2026-04-01Epub Date: 2025-12-27DOI: 10.1016/j.susc.2025.122927
N. Braud , H.J. Wallander , L. Buß , M. Löfstrand , J. Blomqvist , C. Berschauer , A. Morales Rodriguez , P.M. Kofoed , A. Resta , J.-O. Krisponeit , T. Schmidt , E. Lundgren , J.I. Flege , J. Falta , L.R. Merte
Here we report an investigation of ultrathin tin oxide films on PtSn(111) using low-energy electron microscopy (LEEM), microspot low-energy electron diffraction (-LEED), scanning tunneling microscopy (STM), surface X-ray diffraction (SXRD), and high-resolution X-ray photoelectron spectroscopy (XPS). Oxidation at 390–410 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. -LEED shows that the initially formed Sn oxide is subsequently converted to a more oxygen-rich “stripe” phase. At 630 , enhanced Sn mobility enables a closed film. The phase is shown to consist of a Sn lattice modulated by 1D stripe defects with spacings of –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 phase shows a clear doublet attributable to distinct O species, whereas the phase exhibits a broader envelope consistent with a distribution of O coordination environments. The Sn 3d 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.
{"title":"Growth, structure, and morphology of ultra-thin tin oxide phases forming on Pt3Sn(111) single crystals upon exposure to oxygen","authors":"N. Braud , H.J. Wallander , L. Buß , M. Löfstrand , J. Blomqvist , C. Berschauer , A. Morales Rodriguez , P.M. Kofoed , A. Resta , J.-O. Krisponeit , T. Schmidt , E. Lundgren , J.I. Flege , J. Falta , 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}
The study investigates the adsorption energy, surface migration potential, and Ehrlich-Schwoebel barrier (EESB) 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, EESB, 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).
{"title":"Modeling indium migration on vicinal GaN(0001): An Ab initio study","authors":"Hirotaka Nishizawa , Yudai Takei , Akira Kusaba , Paweł Kempisty , 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<sub>ESB</sub>) 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<sub>ESB</sub>, 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}
Pub Date : 2026-04-01Epub Date: 2025-12-31DOI: 10.1016/j.susc.2025.122929
Ashutosh Mishra, J. Will Medlin
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 MoOx suboxides (0 < x < 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.
表面缺陷和氧空位在过渡金属氧化物表面的作用在调节催化性能方面得到了广泛的研究。为了进一步了解最近报道的醛醇在钼氧化物上的缩合催化作用，我们使用表面科学探针研究了乙醛在氧化和溅射Mo（100）上的缩合。x射线光电子能谱（XPS）分析表明，溅射促进MoOx亚氧化物（0 < x < 2）的形成，有效地产生氧空位。程序升温解吸和高分辨率电子能量损失谱表明，氧化的Mo（100）表面促进了醛醇偶联反应，可能通过表面结合的烯醇酸中间体，导致了巴丁醛的解吸。溅射（还原）表面增强了表面结合物质的相互作用，有利于还原偶联途径生成烯烃。乙醛的还原偶联通过松酸酯中间体形成不饱和烯烃。这些发现强调了表面氧空位和金属氧化态在指导钼基催化剂上氧偶联反应的选择性和动力学中的关键作用。
{"title":"Aldol condensation of acetaldehyde on oxidized and sputtered Mo(100) surfaces","authors":"Ashutosh Mishra, 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<sub>x</sub> suboxides (0 < <em>x</em> < 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}
Pub Date : 2026-04-01Epub Date: 2025-12-30DOI: 10.1016/j.susc.2025.122928
Shigekazu Nagai, Eiji Oyaizu, Tatsuo Iwata
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<011> 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.
磁场辅助化学蚀刻钨(W)在H2O中的效果明显优于在O2中的效果。在这项研究中，原位原子探针质谱结合场离子显微镜（FIM）来鉴定离子种类作为应用场强的函数。在1 × 10−3 Pa O2下，FIM图像在大约255分钟内从干净的W<；011>；表面转变为环状图案。相比之下，在1 × 10−4 Pa的H2O条件下，尽管压力较低，但类似的形态演变和纳米突起的形成在116 min内完成，这表明钨在H2O中的蚀刻加速。原子探针光谱显示了场相关的跃迁：在更高的场下，W³⁺占优势，而在≤28 V nm - 1时，WO2 + /WO2 + /WO3 +在22 V nm - 1的H₂O中强度显著增加。此外，当在相同压力下进行比较时，在H2O中的蚀刻速率比在O2中的蚀刻速率高两个数量级，突出了其加工优势。这些发现建立了在H2O中加速蚀刻行为的场依赖和物种特异性机制，并为制造用于高亮度电子和离子发射器的尺寸控制的W纳米突出物提供了实用指导。
{"title":"In-situ atom probe analysis of field-assisted etching of tungsten in O2 and H2O","authors":"Shigekazu Nagai, Eiji Oyaizu, 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 H<sub>2</sub>O than in O<sub>2</sub>. 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<sup>−3</sup> Pa O<sub>2</sub>, FIM images transitioned from a clean W<011> surface to a ring-encircled pattern over approximately 255 min. In contrast, under 1 × 10<sup>−4</sup> Pa of H<sub>2</sub>O, 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<sup>−1</sup>, the intensities of WO<sub>2</sub>⁺/WO<sub>2</sub>²⁺/WO<sub>3</sub>²⁺ increased notably at 22 V nm<sup>−1</sup> in H₂O. Furthermore, when compared at equal pressures, the etch rate in H<sub>2</sub>O was two orders of magnitude higher than that in O<sub>2</sub>, highlighting its processing advantage. These findings establish a field-dependent and species-specific mechanism underlying the accelerated etching behavior in H<sub>2</sub>O 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}
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.
{"title":"The synergistic effect of W-modification and oxygen vacancies on ZnO for detecting NO2: A DFT study","authors":"Ziyu Chen, Haojie Lv, Chunli Diao, Guanwei Jia, 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 NO<sub>2</sub> 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 NO<sub>2</sub> 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 NO<sub>2</sub> compared to other gases such as CO, CO<sub>2</sub>, H<sub>2</sub>, and NO, which can provide new ideas for the design of NO<sub>2</sub> 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}
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 MnxAu1−x 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.
本研究扩展了Ismet Gelen等人（2024）[physics Status Solidi B 26, 2300,518]的实验工作，研究了Cu（001）和Ag（001）表面上MnxAu1−x膜的生长、形态和结构。我们提供了这些合金在贵金属衬底上的理论分析，两者都是fcc结构。利用第一性原理密度泛函理论（DFT）和广义梯度近似，系统地研究了磁相。我们的研究结果表明，在低锰浓度下，两种底物上的最低能量构型都是铁磁性的。值得注意的是，在所有情况下，Mn都保持在高自旋态，而平均磁矩随着Mn含量的增加而减小。
{"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 , S. Meza-Aguilar , J.J. Molina-Duarte , 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<sub>x</sub>Au<sub>1−</sub><em><sub>x</sub></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}
Pub Date : 2026-04-01Epub Date: 2025-12-11DOI: 10.1016/j.susc.2025.122909
Zhihong Zheng, Lifeng Wang, Xiaopeng Yang, Yizhong Lu
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.
{"title":"Theoretical study of gas adsorption properties of a two-dimensional C3N layer","authors":"Zhihong Zheng, Lifeng Wang, Xiaopeng Yang, 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, C<sub>3</sub>N 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 C<sub>3</sub>N 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 C<sub>3</sub>N. Because of the weak interaction between C<sub>3</sub>N and CH<sub>3</sub>OH, HCHO, COCl<sub>2</sub>, CH<sub>4</sub>, H<sub>2</sub>S, N<sub>2</sub>, NH<sub>3</sub>, no charge overlap is generated and the gas molecules are considered to be physisorbed. There are weak chemical bonds between HCl, HBr, HCN and C<sub>3</sub>N, which exhibit weak chemisorption. The strong interaction between C<sub>2</sub>H<sub>2</sub>, Cl<sub>2</sub> and C<sub>3</sub>N forms a chemical bond, which is manifested as chemisorption, and changes the electronic properties of C<sub>3</sub>N after adsorption. This suggests that C<sub>3</sub>N has great potential for the detection of C<sub>2</sub>H<sub>2</sub> and Cl<sub>2</sub>.</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}
Pub Date : 2026-03-01Epub Date: 2025-12-03DOI: 10.1016/j.susc.2025.122897
Rafael Reis Barreto , Iago Aédon Silva Prior , Eidsa Brenda da Costa Ferreira , Vanessa Carreño-Diaz , Igor Stein Weiler , Alisson Steffli Thill , Fabiano Bernardi , Abner de Siervo
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 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.
{"title":"Square Fe–TPyP metal–organic framework on Ag(100) showing high/low junction variants and dose-dependent growth","authors":"Rafael Reis Barreto , Iago Aédon Silva Prior , Eidsa Brenda da Costa Ferreira , Vanessa Carreño-Diaz , Igor Stein Weiler , Alisson Steffli Thill , Fabiano Bernardi , 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}
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