Surface Science最新文献

Electronic reconfiguration induced by dynamic hydroxyl decoration facilitates electrochemical nitrate reduction to ammonia

IF 2.1 4区化学

Surface Science Pub Date : 2024-11-28 DOI: 10.1016/j.susc.2024.122668

Tinghui Li , Yun Shan , Lizhe Liu

引用次数: 0

Thermodynamic and kinetic analysis of the oxygen evolution reaction on TiO2 (100) and (101) surfaces: A DFT study

IF 2.1 4区化学

Surface Science Pub Date : 2024-11-23 DOI: 10.1016/j.susc.2024.122654

Felipe Marinho Fernandes , Neubi Francisco Xavier Jr , Glauco Favilla Bauerfeldt , Márcio Soares Pereira , Clarissa Oliveira da Silva

{"title":"Thermodynamic and kinetic analysis of the oxygen evolution reaction on TiO2 (100) and (101) surfaces: A DFT study","authors":"Felipe Marinho Fernandes , Neubi Francisco Xavier Jr , Glauco Favilla Bauerfeldt , Márcio Soares Pereira , Clarissa Oliveira da Silva","doi":"10.1016/j.susc.2024.122654","DOIUrl":"10.1016/j.susc.2024.122654","url":null,"abstract":"<div><div>The search for alternative energy sources with sustained economic viability and minimal pollution is imperative, making hydrogen a promising candidate as a fuel. This work provides important findings on the Oxygen Evolution Reactions (OER) on TiO<sub>2</sub>, with a focus on elucidating the reaction mechanisms. Density Functional Theory calculations were applied on both the (101) and (100) surfaces of the catalyst. The application of overpotentials was evaluated, with 2.85 and 2.32 eV required for (101) and (100) surface, respectively, for all reaction steps to be exergonic. The 0.53 eV difference suggests a potentially favorable pathway for the OER on the (100) surface. When evaluating the kinetics, an additional barrier of 2.84 eV under the <span><math><mrow><mi>U</mi><mo>=</mo><mn>0</mn><mo>.</mo><mn>00</mn></mrow></math></span> V condition on the (100) surface is found for the formation of the OOH intermediate, suggesting the kinetics preference for the oxygen evolution process on the (101) surface.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"753 ","pages":"Article 122654"},"PeriodicalIF":2.1,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748419","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}

引用次数: 0

Surface science study on catalytic surfaces under working conditions with soft-X-ray surface spectroscopy at the Photon Factory 在光子工厂利用软 X 射线表面光谱对工作条件下的催化表面进行表面科学研究

IF 2.1 4区化学

Surface Science Pub Date : 2024-11-21 DOI: 10.1016/j.susc.2024.122657

Hiroshi Kondoh

{"title":"Surface science study on catalytic surfaces under working conditions with soft-X-ray surface spectroscopy at the Photon Factory","authors":"Hiroshi Kondoh","doi":"10.1016/j.susc.2024.122657","DOIUrl":"10.1016/j.susc.2024.122657","url":null,"abstract":"<div><div>This minireview provides an overview of recent advancements in <em>in situ/operando</em> soft X-ray surface spectroscopy, particularly focusing on the development and application of techniques such as near-ambient pressure X-ray photoelectron spectroscopy (NAP-XPS) and soft X-ray absorption spectroscopy (SXAS) conducted at the Photon Factory. These techniques enable us to observe catalytic surfaces under working conditions, which provides new insights into catalytic mechanisms by probing the chemical states of reactive species as well as catalytic surfaces. The review highlights three case studies: the reduction of nitrogen oxide (NO) on rhodium (Rh) catalysts, ethylene epoxidation on silver (Ag) catalysts, and water-splitting photocatalysis using SrTiO<sub>3</sub> with co-catalysts. Each study shows how these techniques reveal critical aspects about surface reactions, structures of intermediate species, and photoinduced processes, which contributes to a deeper understanding of reactive species and reaction pathways. I also discuss about the challenges in <em>operando</em> kinetic analyses, structure analyses and extension of applicable catalytic phenomena and suggest future improvements in <em>operando</em> spectroscopy to enhance the capability of these analyses.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"753 ","pages":"Article 122657"},"PeriodicalIF":2.1,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142722420","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}

引用次数: 0

Time-resolved ambient pressure x-ray photoelectron spectroscopy: Advancing the operando study of ALD chemistry

IF 2.1 4区化学

Surface Science Pub Date : 2024-11-20 DOI: 10.1016/j.susc.2024.122656

Rosemary Jones , Esko Kokkonen , Calley Eads , Ulrike K. Küst , Julia Prumbs , Jan Knudsen , Joachim Schnadt

{"title":"Time-resolved ambient pressure x-ray photoelectron spectroscopy: Advancing the operando study of ALD chemistry","authors":"Rosemary Jones , Esko Kokkonen , Calley Eads , Ulrike K. Küst , Julia Prumbs , Jan Knudsen , Joachim Schnadt","doi":"10.1016/j.susc.2024.122656","DOIUrl":"10.1016/j.susc.2024.122656","url":null,"abstract":"<div><div>Today, atomic layer deposition (ALD) has become a firm corner stone of thin film deposition technology. The microelectronics industry, an early adopter of ALD, imposes stringent requirements on ALD to produce films with highly defined physical and chemical properties, which becomes even more important as device and component dimensions decrease. This, in turn, means that our understanding of the chemical processes underlying ALD needs to increase exponentially. Here, we show that one can use synchrotron-based time-resolved ambient pressure x-ray photoelectron spectroscopy (APXPS) to obtain highly detailed <em>operando</em> information on the surface chemistry of ALD, not only, as proven earlier, during the initial ALD cycles, but also for the steady-growth regime reached during the later stages of deposition. Using event averaging and Fourier-transform methods, we show that the ALD of TiO<sub>2</sub> from titanium tetraisopropoxide (TTIP) and water precursors in the steady-growth regime follows the suggested ligand-exchange reaction mechanism, with no sign of oxygen transport between the deposited layers and the bulk of the film, as has been observed for other materials systems. Hence, the TiO<sub>2</sub> ALD from TTIP and water constitutes a textbook example of metal oxide ALD, as expected for this well-known ALD process. The detailed insight is made possible by computerised control of the precursor pulses that enable the recording of long data sets, which comprise many ALD cycles at highly regular intervals, in combination with an advanced data analysis that allows us to pick out signals undetectable in the raw data. The analysis method also allows to separate oscillating contributions to the signals induced by the ALD pulsing from the overwhelming bulk signal.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"753 ","pages":"Article 122656"},"PeriodicalIF":2.1,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748421","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Theoretical investigation of NH3 nitridation on Cl-terminated Si(100)-2 × 1 surfaces Cl 端接的 Si(100)-2 × 1 表面上的 NH3 氮化理论研究

IF 2.1 4区化学

Surface Science Pub Date : 2024-11-19 DOI: 10.1016/j.susc.2024.122655

Tomoya Nagahashi , Hajime Karasawa , Ryota Horiike , Kenji Shiraishi

{"title":"Theoretical investigation of NH3 nitridation on Cl-terminated Si(100)-2 × 1 surfaces","authors":"Tomoya Nagahashi , Hajime Karasawa , Ryota Horiike , Kenji Shiraishi","doi":"10.1016/j.susc.2024.122655","DOIUrl":"10.1016/j.susc.2024.122655","url":null,"abstract":"<div><div>Enhancing SiN deposition, particularly using NH₃ in atomic layer and chemical vapor deposition, is crucial for improving the performance of Si-based devices. However, while NH₃ nitridation on clean Si surfaces is well understood, its behavior on Cl-terminated Si surfaces remains largely unexplored. In this study, the mechanism of NH<sub>3</sub> nitridation on Cl-terminated Si(100)-2 × 1 surfaces is investigated using first-principles calculations and thermodynamic analysis. NH<sub>3</sub> reacts with Si–Cl on the surface with low reaction barriers, generating Si–NH<sub>2</sub> and gaseous HCl. Subsequently, Si–NH<sub>2</sub> forms a Si–NH–Si structure via NH<sub>2</sub> insertion into the Si–Si dimer bond and H migration onto the Si-dangling bond. Si–NH–Si formation is more favorable on the Si–Si dimer bond than on the Si–Si back bond. Thermodynamic analyses indicate that NH<sub>3</sub> nitridation leads to the Si–NH–Si structure, as Si–NH–Si formation is more thermodynamically stable than Si–NH<sub>2</sub> formation. Moreover, it is confirmed that the Si–NH–Si formation reaction is more favorable at higher temperatures and NH<sub>3</sub> partial pressures. These findings could potentially be used to improve SiN deposition processes and enhance the performance of Si-based devices.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"753 ","pages":"Article 122655"},"PeriodicalIF":2.1,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142721968","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Surface structure of Sn doped β-Ga2O3(010) p(1×1) studied by quantitative low energy electron diffraction

IF 2.1 4区化学

Surface Science Pub Date : 2024-11-18 DOI: 10.1016/j.susc.2024.122653

Alexandre Pancotti , Diogo Duarte dos Reis , Jerzy T. Sadowski , Alex Sandre Kilian , John Boeckl , Patrick Soukiassian , Christophe Lubin , Ludovic Douillard , Nick Barrett , Tyson Back

{"title":"Surface structure of Sn doped β-Ga2O3(010) p(1×1) studied by quantitative low energy electron diffraction","authors":"Alexandre Pancotti , Diogo Duarte dos Reis , Jerzy T. Sadowski , Alex Sandre Kilian , John Boeckl , Patrick Soukiassian , Christophe Lubin , Ludovic Douillard , Nick Barrett , Tyson Back","doi":"10.1016/j.susc.2024.122653","DOIUrl":"10.1016/j.susc.2024.122653","url":null,"abstract":"<div><div>We have studied the surface structure of a single crystal β-Ga<sub>2</sub>O<sub>3</sub>(010) using quantitative Low Energy Electron Diffraction (LEED) and X-ray photoelectron spectroscopy (XPS). The XPS measurements show spectra typical of stoichiometric Ga<sub>2</sub>O<sub>3</sub> with a clean surface. LEED consistently shows a p(1×1) pattern, free of surface reconstruction. Quantitative LEED I(V) curves are acquired for 41 distinct diffraction spots. The experimental I(V) curves are compared to simulations over the first five layers. The best fits to the experimental LEED I(V) curves acquired at all diffraction spots are then used to calculate the interplanar relaxation and atomic rumpling. Significant atomic rumpling and interplanar relaxation are found over the first 5 atomic layers. As a result of rumpling a polarization of ∼ 2 µC/cm<sup>2</sup> develops in the topmost surface layer. The structural results are in good agreement with previous density functional theory calculations and experimental X-ray photoelectron diffraction.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"753 ","pages":"Article 122653"},"PeriodicalIF":2.1,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748418","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}

引用次数: 0

Graphene on Ni surfaces: A personal journey 镍表面的石墨烯：个人历程

IF 2.1 4区化学

Surface Science Pub Date : 2024-11-13 DOI: 10.1016/j.susc.2024.122652

Cristina Africh , Maria Peressi , Giovanni Comelli

引用次数: 0

VS2/graphene heterostructures as cathode materials for sodium-sulfur batteries: A first-principles study 作为钠硫电池阴极材料的 VS2/石墨烯异质结构：第一原理研究

IF 2.1 4区化学

Surface Science Pub Date : 2024-11-09 DOI: 10.1016/j.susc.2024.122650

Jihong Li , Chengdong Wei , Jian Xu , Hongtao Xue , Fuling Tang

{"title":"VS2/graphene heterostructures as cathode materials for sodium-sulfur batteries: A first-principles study","authors":"Jihong Li , Chengdong Wei , Jian Xu , Hongtao Xue , Fuling Tang","doi":"10.1016/j.susc.2024.122650","DOIUrl":"10.1016/j.susc.2024.122650","url":null,"abstract":"<div><div>Sodium-sulfur batteries have garnered significant attention recently due to their high energy density. Nevertheless, the dissolution of sodium polysulfides in the electrolyte results in the shuttle effect, severely impacting the cycling efficiency of these batteries and limiting their widespread application. In this study, a novel two-dimensional VS<sub>2</sub>/ graphene heterostructure was designed. This material is used as an anchoring material for the anode of sodium-sulfur battery to suppress the shuttle effect. This van der Waals heterostructure is composed of graphene and VS<sub>2</sub> stacked, and retains their inherent electronic structures. Graphene not only enhances the conductivity of sulfur cathode, but also improves the polarity of VS<sub>2</sub> thin film. Adsorption simulations of sodium polysulfide showed that the VS<sub>2</sub>/graphene heterostructures possessed suitable adsorption energies in the range of 1.63 ∼ 3.47 eV, which were able to effectively anchor the polysulfide. In addition, the lower Na<sub>2</sub>S decomposition energy barriers and sodium ion migration energy barriers show the potential of the heterostructures in catalyzing the reaction kinetics. Therefore, the VS<sub>2</sub>/graphene heterostructure is anticipated to be an optimal anchoring material for sodium-sulfur batteries.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"752 ","pages":"Article 122650"},"PeriodicalIF":2.1,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142662014","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}

引用次数: 0

Effect of alloying elements (Ti, Zn, Zr, Al) on the interfacial properties of Cu/Ni2Si: A DFT study 合金元素（Ti、Zn、Zr、Al）对 Cu/Ni2Si 界面特性的影响：DFT 研究

IF 2.1 4区化学

Surface Science Pub Date : 2024-11-09 DOI: 10.1016/j.susc.2024.122649

Qing Liu , Wenchao Jin , Fugong Qi , Shuaiqi Hua , Jinfeng Wang , Jiyu Zhou , Pengjie Wang , Xiangguang Kong , Haimin Ding

{"title":"Effect of alloying elements (Ti, Zn, Zr, Al) on the interfacial properties of Cu/Ni2Si: A DFT study","authors":"Qing Liu , Wenchao Jin , Fugong Qi , Shuaiqi Hua , Jinfeng Wang , Jiyu Zhou , Pengjie Wang , Xiangguang Kong , Haimin Ding","doi":"10.1016/j.susc.2024.122649","DOIUrl":"10.1016/j.susc.2024.122649","url":null,"abstract":"<div><div>The addition of trace alloying elements to metal matrix composites has an important effect on their interfacial bonding properties and strength. In this study, the electronic structure, interfacial stability, and bonding properties of Cu/Ni<sub>2</sub>Si interfaces with doping alloying elements are systematically investigated on the atomic scale. It was found that the addition of alloying elements to the Cu side of the Cu(100)/Ni<sub>2</sub>Si(101)-Ni interface improved the interfacial stability, where Ti, Zn, Zr, and Al increased the interfacial work of adhesion from 2.53 J/m<sup>2</sup> to 3.04 J/m<sup>2</sup>, 2.65 J/m<sup>2</sup>, 3.20 J/m<sup>2</sup>, and 2.82 J/m<sup>2</sup>, respectively. When alloying elements were doped in the sub-interfacial and third interfacial layers, only Zr enhances interfacial stability significantly. Analyses of interfacial and electronic structures show that Ti and Zr stabilize the Cu(100)/Ni<sub>2</sub>Si(101) interface through strong chemical bonds, while Zn and Al reduce interface distortion energy. The thermodynamic stability of the interface increases with higher doping rates. Moreover, increased adhesion tends to enhance the wettability of heterogeneous interfaces. At a 16.6% doping rate of the interfacial layer, Ti and Zr have the most significant effect on the contact angle, reducing it from 98.8° to 89.1° and 86.2°, respectively, thus promoting the wetting process.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"752 ","pages":"Article 122649"},"PeriodicalIF":2.1,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142662015","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}

引用次数: 0

Adsorbate-induced effects on the H− ion collisions with Na/Ag(111) and K/Ag(111) surfaces 吸附剂对 H 离子与 Na/Ag(111) 和 K/Ag(111) 表面碰撞的影响

IF 2.1 4区化学

Surface Science Pub Date : 2024-11-08 DOI: 10.1016/j.susc.2024.122651

Bogdana Bahrim, Aaron Martinez, Jonah Watts

{"title":"Adsorbate-induced effects on the H− ion collisions with Na/Ag(111) and K/Ag(111) surfaces","authors":"Bogdana Bahrim, Aaron Martinez, Jonah Watts","doi":"10.1016/j.susc.2024.122651","DOIUrl":"10.1016/j.susc.2024.122651","url":null,"abstract":"<div><div>The <em>H</em><sup>−</sup> ion survival probabilities following on-top collisions with Na adsorbates deposited on Ag(111) at low coverage, are investigated for a wide range of exit angles from 20° to 90° measured from surface, and for various incident ion energies. A wave packet propagation approach is used in these calculations. The survival probabilities exhibit a series of well-defined peaks located at certain exit angles, that are indicative of avoided crossings between the various energy levels involved in the projectile/adsorbate/surface interaction. Both image states and the back-and-forth electronic motion between the ion projectile and the adsorbate/surface system contribute to the electronic population recaptured during the exit trajectory. For ion-surface collisions away from the on-top configuration, but in the close vicinity of adsorbates, a model is proposed to describe the variation of the <em>H</em><sup>−</sup> projectile's distance of closest approach to the adsorbate-covered Ag(111) surface in terms of the ion's impact point on surface, e.g., starting from the on-top collision with a single adsorbate and gradually moving away, towards the “clean” surface. The distance of closest approach is a key factor in calculating correctly the ion survival probabilities in the close region around the adsorbate, where the scattered ion fractions are affected the most. Results are shown for <em>H</em><sup>−</sup> in interaction with K/Ag(111).</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"752 ","pages":"Article 122651"},"PeriodicalIF":2.1,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142662010","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}

引用次数: 0