Applied Surface Science最新文献

{"title":"Influence of nitrogen addition on the wear performance of lightweight (AlCoCrNiSiTi)100-xNx thin films developed by magnetron sputtering","authors":"Tongyue Liang,&nbsp;Stéphanie Bessette,&nbsp;Raynald Gauvin,&nbsp;Richard R. Chromik","doi":"10.1016/j.apsusc.2025.162698","DOIUrl":"10.1016/j.apsusc.2025.162698","url":null,"abstract":"<div><div>(AlCoCrNiSiTi)_100-xN_x thin films were developed using a pulsed DC four-source closed field magnetron sputtering system with varying nitrogen gas flow ratios (R_N = 0, 0.25, and 0.40). The impact of nitrogen addition on the elemental composition, deposition rate, morphology, roughness, and microstructure are examined in this work. With a rise in the nitrogen content, all thin films showed an amorphous structure and a greater presence of covalent nitride bonds with light-weight elements such as Al, Si, and Ti. Hardness increased significantly with the addition of nitrogen, rising from 7.9 ± 0.6 GPa to 10.2 ± 0.3 GPa. The thin film with the highest nitrogen content demonstrated superior wear resistance, as indicated by the highest H/E_r and H³/E_r² ratios. Microtribological testing under dry air conditions revealed a notable enhancement in wear resistance with the addition of nitrogen, reducing the wear rate from 1.76-2.63 × 10^-6 mm³/Nm for the nitrogen-free thin film to 0.18–0.37 × 10^-6 mm³/Nm for the thin film deposited at R_N = 0.40. Further analysis using Schiffmann’s model highlighted a shift from plastic-dominated behavior in nitrogen-free thin films to elastic-dominated behavior in nitrogen-containing thin films, presenting the correlation between mechanical properties and wear resistance of the developed thin films.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"691 ","pages":"Article 162698"},"PeriodicalIF":6.3,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417322","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Impact of sodium poly(4-styrene sulfonate) coating on the dissolution kinetics of fluorite nanoparticles","authors":"Ivor Vavra Plavšić,&nbsp;Filip Margetić,&nbsp;Mateja Pisačić,&nbsp;Juraj Nikolić,&nbsp;Tajana Begović","doi":"10.1016/j.apsusc.2025.162699","DOIUrl":"10.1016/j.apsusc.2025.162699","url":null,"abstract":"<div><div>The adsorption of poly(4-styrene sulfonate) (PSS) polyanions onto the positively charged surface of fluorite nanoparticles, along with the dissolution of fluorite, was investigated using UV–Vis spectrophotometry, dynamic light scattering, and electrophoresis. Optimal conditions for adsorption were established, and the dissolution kinetics of fluorite nanoparticles in water at different pH values were analysed both before and after coating with PSS, using fluoride (F-ISE) and calcium ion-selective electrodes (Ca-ISE). Dynamic light scattering and electrophoretic measurements were employed to assess particle size and electrokinetic potential during dissolution. During the study of dissolution kinetics Ca-ISE data show a decreasing dissolution rate with increasing pH. Dissolution of coated particles was generally slower, with Ca-ISE data indicating the release of calcium ions from the fluorite surface and the substitution of sodium ions bound to the polyelectrolyte coatings. This initial stimulation of fluorite dissolution diminishes over time due to the slower diffusion of dissolved ions through the polyelectrolyte coating.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"692 ","pages":"Article 162699"},"PeriodicalIF":6.3,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Improving the corrosion resistance of Ti6Al4V alloy through TiN/polyaniline hybrid films produced by plasma nitriding and PECVD","authors":"Ayhan Çelik ,&nbsp;Melike Demirdelen ,&nbsp;Şükran Merve Tüzemen ,&nbsp;Halim Kovacı","doi":"10.1016/j.apsusc.2025.162697","DOIUrl":"10.1016/j.apsusc.2025.162697","url":null,"abstract":"<div><div>Ti6Al4V alloy is widely used as an implant material but it can release harmful metal ions during its use. One of the most effective ways to improve biocompatibility of Ti6Al4V alloy is to apply surface treatments. For this reason, this study aims to investigate the effects of polyaniline (PANI) thin film coating and plasma nitriding processes, both individually and together, on the structural, morphological and corrosion properties of Ti6Al4V alloy. While the PANI thin film coated samples by PECVD and duplex coated samples were shown hydrophilic character, hydrophobic character was dominant in the plasma nitrided samples due to titanium nitride (TiN) formation on the surface. PANI coating improved the corrosion resistance of the material. Plasma nitriding also improved the corrosion resistance of the material due to the formation of protective TiN containing surface layers. Lattice and thermal mismatches hindered the obtaining much more corrosion resistance for only PANI coated, plasma nitrided and plasma nitrided + PANI coated samples. Overall results showed that the plasma nitrided + PANI film coated samples exhibited the best corrosion performance due to the protective barrier effect provided by PANI film and nitride layers.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"692 ","pages":"Article 162697"},"PeriodicalIF":6.3,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417324","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Surface conductivity of air-exposed hydrogenated diamond: A survey into the subsurface electronic structure and the role of oxygen-related adsorbates","authors":"Stefano Iacobucci, Valerio Serpente, Daniele Paoloni, Daniele M. Trucchi, Francesco Offi, Alessandro Ruocco","doi":"10.1016/j.apsusc.2025.162688","DOIUrl":"https://doi.org/10.1016/j.apsusc.2025.162688","url":null,"abstract":"The surface conductive and insulating states of microwave plasma hydrogenated diamond (HD) single crystal (1 0 0) surfaces have been investigated by using electron diffraction, electron energy loss and photoemission spectroscopies. Before each experiment, the surface was exposed to air and left to reach the conductive state; then, after measurements, the sample was annealed in ultra-high vacuum, its surface reached the insulating state, and the measurements were repeated. We have determined coherently scattering domains average dimension of (2 × 1) reconstructed HD surfaces both in insulating and conductive state, resulting in a smaller dimension in the latter case, due to adsorbates inducing surface conductivity. Airborne adsorbates containing oxygen, which actively contribute to enhancing surface conductivity, are randomly distributed and cover about 23 % of the surface. Monte Carlo simulations show that the hydrogenation process produces hydrogen penetration beyond the topmost surface layer; this result supports X-ray core-level photoemission spectroscopy data interpretation. The role of oxygen and oxygen-related adsorbates in the surface conductivity of hydrogenated diamond has also been studied by using controlled exposure to atomic oxygen. We have found that oxygen adsorbs on the surface without bonding to carbon. This behavior contrasts with that of airborne adsorbates, which are the primary contributors to surface conductivity.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"15 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417288","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Process controlled nanostructure and superhydrophobicity of thin films prepared ablating titanium in mixed argon/nitrogen atmospheres","authors":"Paolo Maria Ossi, Matteo Tommasini, Andrea Lucotti, Salvatore Patané, Sebastiano Trusso","doi":"10.1016/j.apsusc.2025.162651","DOIUrl":"https://doi.org/10.1016/j.apsusc.2025.162651","url":null,"abstract":"Thin films were synthesized using pulsed laser ablation of a titanium target in a controlled atmosphere of argon (Ar) and nitrogen (N&lt;span&gt;&lt;span style=\"\"&gt;&lt;/span&gt;&lt;span data-mathml='&lt;math xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;msub is=\"true\"&gt;&lt;mrow is=\"true\" /&gt;&lt;mrow is=\"true\"&gt;&lt;mn is=\"true\"&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;' role=\"presentation\" style=\"font-size: 90%; display: inline-block; position: relative;\" tabindex=\"0\"&gt;&lt;svg aria-hidden=\"true\" focusable=\"false\" height=\"1.509ex\" role=\"img\" style=\"vertical-align: -0.582ex;\" viewbox=\"0 -399.4 453.9 649.8\" width=\"1.054ex\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"&gt;&lt;g fill=\"currentColor\" stroke=\"currentColor\" stroke-width=\"0\" transform=\"matrix(1 0 0 -1 0 0)\"&gt;&lt;g is=\"true\"&gt;&lt;g is=\"true\"&gt;&lt;/g&gt;&lt;g is=\"true\" transform=\"translate(0,-150)\"&gt;&lt;g is=\"true\"&gt;&lt;use transform=\"scale(0.707)\" xlink:href=\"#MJMAIN-32\"&gt;&lt;/use&gt;&lt;/g&gt;&lt;/g&gt;&lt;/g&gt;&lt;/g&gt;&lt;/svg&gt;&lt;span role=\"presentation\"&gt;&lt;math xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;msub is=\"true\"&gt;&lt;mrow is=\"true\"&gt;&lt;/mrow&gt;&lt;mrow is=\"true\"&gt;&lt;mn is=\"true\"&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;&lt;/span&gt;&lt;script type=\"math/mml\"&gt;&lt;math&gt;&lt;msub is=\"true\"&gt;&lt;mrow is=\"true\"&gt;&lt;/mrow&gt;&lt;mrow is=\"true\"&gt;&lt;mn is=\"true\"&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/script&gt;&lt;/span&gt;). By varying the Ar/N&lt;span&gt;&lt;span style=\"\"&gt;&lt;/span&gt;&lt;span data-mathml='&lt;math xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;msub is=\"true\"&gt;&lt;mrow is=\"true\" /&gt;&lt;mrow is=\"true\"&gt;&lt;mn is=\"true\"&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;' role=\"presentation\" style=\"font-size: 90%; display: inline-block; position: relative;\" tabindex=\"0\"&gt;&lt;svg aria-hidden=\"true\" focusable=\"false\" height=\"1.509ex\" role=\"img\" style=\"vertical-align: -0.582ex;\" viewbox=\"0 -399.4 453.9 649.8\" width=\"1.054ex\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"&gt;&lt;g fill=\"currentColor\" stroke=\"currentColor\" stroke-width=\"0\" transform=\"matrix(1 0 0 -1 0 0)\"&gt;&lt;g is=\"true\"&gt;&lt;g is=\"true\"&gt;&lt;/g&gt;&lt;g is=\"true\" transform=\"translate(0,-150)\"&gt;&lt;g is=\"true\"&gt;&lt;use transform=\"scale(0.707)\" xlink:href=\"#MJMAIN-32\"&gt;&lt;/use&gt;&lt;/g&gt;&lt;/g&gt;&lt;/g&gt;&lt;/g&gt;&lt;/svg&gt;&lt;span role=\"presentation\"&gt;&lt;math xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;msub is=\"true\"&gt;&lt;mrow is=\"true\"&gt;&lt;/mrow&gt;&lt;mrow is=\"true\"&gt;&lt;mn is=\"true\"&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;&lt;/span&gt;&lt;script type=\"math/mml\"&gt;&lt;math&gt;&lt;msub is=\"true\"&gt;&lt;mrow is=\"true\"&gt;&lt;/mrow&gt;&lt;mrow is=\"true\"&gt;&lt;mn is=\"true\"&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/script&gt;&lt;/span&gt; ratio at constant total pressure of 40 Pa, we explored the effect of the gas composition on the surface morphology and superhydrophobic properties of the films. In films deposited in pure gas (Ar or N&lt;span&gt;&lt;span style=\"\"&gt;&lt;/span&gt;&lt;span data-mathml='&lt;math xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;msub is=\"true\"&gt;&lt;mrow is=\"true\" /&gt;&lt;mrow is=\"true\"&gt;&lt;mn is=\"true\"&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;' role=\"presentation\" style=\"font-size: 90%; display: inline-block; position: relative;\" tabindex=\"0\"&gt;&lt;svg aria-hidden=\"true\" focusable=\"false\" heigh","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"9 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fabricating CuO/g-C3N4 films to elucidate the critical role of surface state regulation in enhancing photocathode performance","authors":"Dabo Liu ,&nbsp;Mengyuan Xiao ,&nbsp;Shanshan Jiang ,&nbsp;Jinjie Bai ,&nbsp;Ran Tao ,&nbsp;Zhenming Chu ,&nbsp;Xiaoxing Fan ,&nbsp;Yu Han","doi":"10.1016/j.apsusc.2025.162687","DOIUrl":"10.1016/j.apsusc.2025.162687","url":null,"abstract":"<div><div>Surface states strongly affect charge transfer at the semiconductor/electrolyte interface and thus the total power conversion efficiency of photoelectrochemical (PEC) water splitting. In this study, a surface state modulation approach for CuO photocathodes was developed via a graphitic carbon nitride (g-C₃N₄) layer deposited through electrodeposition and vapor deposition methods. The modified CuO/g-C₃N₄ (CuO/CN) photocathode demonstrates notable enhancements in PEC performance, achieving a photocurrent density of −2.27 mA/cm² at 0 V_RHE and a 1.7-fold improvement in hydrogen production efficiency compared to pristine CuO (−1.38 mA/cm²). The improvement in PEC performance can be attributed to the surface state modulation by CN reduced the charge transfer resistance and facilitated more efficient charge transport at the semiconductor/electrolyte interface. This study offers a comprehensive analysis of the impact of surface state modulation on PEC performance, advancing knowledge in photocathode surface engineering and presenting viable avenues for further research in efficient and stable hydrogen production technologies.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"692 ","pages":"Article 162687"},"PeriodicalIF":6.3,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rational design of trimetallic single-cluster catalysts for efficient electrocatalytic reduction of CO2","authors":"Haoyu Wang ,&nbsp;Riming Hu ,&nbsp;Ruochen Zhu ,&nbsp;Xinyuan Yang ,&nbsp;Shuaijun Yang ,&nbsp;Yong Nie ,&nbsp;Jiayuan Yu ,&nbsp;Xuchuan Jiang","doi":"10.1016/j.apsusc.2025.162672","DOIUrl":"10.1016/j.apsusc.2025.162672","url":null,"abstract":"<div><div>The construction of triatomic active sites is beneficial for breaking through the activity limitation of single-atom catalysts and for achieving efficient electrocatalytic CO₂ reduction (CO₂RR). However, the rational design of trimetallic single-cluster site with high activity and selectivity for C₁ product remains a big challenge. Herein, by means of density functional theory computations, we designed a series of homonuclear trimetallic single-cluster catalysts including 3d transition metals supported on N-coordinated graphene (M₃@NG) for CO₂RR. The designed materials possess excellent thermodynamics and kinetic stability. After the systematic investigation of adsorption property, reaction mechanism, catalytic activity, and product selectivity, it was found that Ti₃@NG has superior selectivity and limiting potential for generating CH₄ species. The calculated electronic structures as well as the established volcano curves between the limiting potentials and adsorption free energy of key intermediate revealed the activity origin. Furthermore, the detailed mechanistic studies on size effects indicate that the Ti₃@NG exhibit an optimal catalytic activity among different Ti_n@NG (<em>n</em> = 1–4) catalysts. These findings may accelerate the screening efficiency of single-cluster catalysts and hence reveal their catalytic mechanisms.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"692 ","pages":"Article 162672"},"PeriodicalIF":6.3,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417679","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"CoMo2S4 crystal for hydrogen production by H2S decomposition: Theoretical investigation via DFT","authors":"Ekaterina V. Sukhanova ,&nbsp;Anton M. Manakhov ,&nbsp;Timur A. Palankoev ,&nbsp;Abdulaziz S. Al-Qasim ,&nbsp;Zakhar I. Popov","doi":"10.1016/j.apsusc.2025.162686","DOIUrl":"10.1016/j.apsusc.2025.162686","url":null,"abstract":"<div><div>The H₂S conversion to eliminate harmful by-product and simultaneously get environmentally friendly hydrogen fuel requires an effective catalyst material and the CoMo₂S₄ crystal seems to be a promising candidate. Based on the first-principles calculations, we explore the characteristics of (100) and (001) surfaces of CoMo₂S₄ crystal in H₂S decomposition reaction and explore their pollution and cleaning via S₂ molecule formation and desorption. The (100) S-terminated surface was found to have both the lowest surface energy and barrier values of the S₂ formation reaction ranging from 0.07 eV to 1.00 eV and the desorption process ranging from 0.25 eV to 1.08 eV. The (100) Co-terminated surface exhibited the fastest kinetics in both stages of the H₂S hydrogen cleavage reaction, with calculated barrier values of 0.33 eV and 0.55 eV for the first and second stages, respectively. In our investigation, we have shown that the CoMo₂S₄ crystal can be an effective candidate catalyst for hydrogen sulfide utilization with high H₂S cleavage kinetics and surface purification.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"692 ","pages":"Article 162686"},"PeriodicalIF":6.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417681","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nanoscale surface morphology of Cu2CdSnS4 quaternary alloy nanostructures synthesized by spin coating technique and deposited with ultrasonic treatment","authors":"Ștefan Țălu","doi":"10.1016/j.apsusc.2025.162662","DOIUrl":"10.1016/j.apsusc.2025.162662","url":null,"abstract":"<div><div>The surface morphology of Cu₂CdSnS₄ quaternary alloy nanostructures synthesized using the spin coating technique and treated with ultrasonic assistance at various temperatures (RT, 300 °C, 400 °C, and 500 °C) was examined using atomic force microscopy (AFM). The study aimed to understand the influence of temperature on surface features, texture, and periodicity. The analysis included frequency spectrum, fractal dimensions, motif analysis, and various surface statistical parameters. The frequency spectrum showed consistent wavelength and angle values across all temperatures, signifying isotropy. However, magnitude values varied, reflecting the prominence of surface features, from −91.2 dBc at RT to −58.5 dBc at 500 °C. Fractal analysis revealed that fractal dimensions increased from 2.32 at RT to 2.87 at 500 °C, indicating enhanced surface complexity with higher temperatures. Motif analysis demonstrated that the number of motifs increased with temperature, with peak and pit sizes growing at 300 °C, then reducing in height and area at 500 °C. Additionally, the skewness and kurtosis values transitioned from sharp peaks at RT to a more balanced surface at 300 °C, before increasing again at 500 °C, aligning with surface feature changes. Surface height parameters such as Sq and Sa peaked at 300 °C and decreased significantly at 500 °C. These changes correlate with the material’s evolving surface structure, which becomes more refined and isotropic with increasing temperature, making it suitable for advanced material applications.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"691 ","pages":"Article 162662"},"PeriodicalIF":6.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143401989","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Volatile biomarker detection using metal-decorated silicon nanowires for environmental and biomedical applications: A DFT study","authors":"José E. Santana,&nbsp;Ivonne J. Hernández-Hernández,&nbsp;Luis A. Pérez","doi":"10.1016/j.apsusc.2025.162685","DOIUrl":"10.1016/j.apsusc.2025.162685","url":null,"abstract":"<div><div>The potential utilization of silicon nanowires (SiNWs) for detecting volatile biomarkers (VBs) was investigated through Density Functional Theory (DFT) calculations. Six VBs—2-propenal, 1-propanol, benzene, isoprene, methylcyclopentane, and styrene—were selected due to their relevance in medical diagnostics and environmental monitoring. The adsorption of these molecules on non-decorated and metal-decorated hydrogen-passivated SiNWs (Ag, Au, and Cu) was analyzed by calculating adsorption energies, electronic properties, work functions (WF), and recovery times (RT). The results show that SiNWs adsorb VBs, with adsorption energies exceeding 0.4 eV, indicating strong interactions between them. Non-decorated SiNWs exhibit the highest adsorption energy for 2-propenal, while metal adatoms enhance VB adsorption in some cases. The adsorption of 2-propenal on non-decorated SiNWs induces N-type behavior, whereas metal decoration with Ag and Cu entails the SiNWs to exhibit P-type behavior. Also, metal-decorated SiNWs show recovery times in the range of milliseconds. Moreover, the presence of CO₂ and H₂O molecules present in exhaled breath, modify adsorption energies and recovery times, highlighting the influence of environmental factors on sensor performance. Overall, SiNWs show great promise as sensors for VBs, with applications in real-time medical diagnostics and environmental monitoring.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"691 ","pages":"Article 162685"},"PeriodicalIF":6.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}