Surface Science Reports最新文献

{"title":"Tailoring oxide properties: An impact on adsorption characteristics of molecules and metals","authors":"Karoliina Honkala","doi":"10.1016/j.surfrep.2014.09.002","DOIUrl":"https://doi.org/10.1016/j.surfrep.2014.09.002","url":null,"abstract":"<div><p><span>Both density functional theory<span> calculations and numerous experimental studies demonstrate a variety of unique features in metal supported oxide films<span> and transition metal doped simple oxides, which are markedly different from their unmodified counterparts. This review highlights, from the computational perspective, recent literature on the properties of the above mentioned surfaces and how they adsorb and activate different species, support metal aggregates, and even catalyse reactions. The adsorption of Au atoms and clusters on metal-supported MgO films are reviewed together with the cluster׳s theoretically predicted ability to activate and dissociate O</span></span></span>₂ at the Au–MgO(100)/Ag(100) interface, as well as the impact of an interface vacancy to the binding of an Au atom. In contrast to a bulk MgO surface, an Au atom binds strongly on a metal-supported ultra-thin MgO film and becomes negatively charged. Similarly, Au clusters bind strongly on a supported MgO(100) film and are negatively charged favouring 2D planar structures. The adsorption of other metal atoms is briefly considered and compared to that of Au. Existing computational literature of adsorption and reactivity of simple molecules including O₂, CO, NO₂, and H₂<span>O on mainly metal-supported MgO(100) films is discussed. Chemical reactions such as CO oxidation and O</span>₂<span> dissociation are discussed on the bare thin MgO film and on selected Au clusters supported on MgO(100)/metal surfaces. The Au atoms at the perimeter of the cluster are responsible for catalytic activity and calculations predict that they facilitate dissociative adsorption of oxygen even at ambient conditions. The interaction of H</span>₂<span>O with a flat and stepped Ag-supported MgO film is summarized and compared to bulk MgO. The computational results highlight spontaneous dissociation on MgO steps. Furthermore, the impact of water coverage on adsorption and dissociation is addressed. The modifications, such as oxygen vacancies<span> and dopants<span>, at the oxide–metal interface and their effect on the adsorption characteristics of water and Au are summarized. Finally, more limited computational literature on transition metal (TM) doped CaO(100) and MgO(100) surfaces is presented. Again, Au is used as a probe species. Similar to metal-supported MgO films, Au binds more strongly than on undoped CaO(100) and becomes negatively charged. The discussion focuses on rationalization of Au adsorption with the help of Born–Haber cycle, which reveals that the so-called redox energy including the electron transfer<span> from the dopant to the Au atom together with the simultaneous structural relaxation of lattice atoms is responsible for enhanced binding. In addition, adsorption energy dependence on the position and type of the dopant is summarized.</span></span></span></span></p></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":null,"pages":null},"PeriodicalIF":9.8,"publicationDate":"2014-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.surfrep.2014.09.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2424398","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electron injection dynamics in dye-sensitized semiconductor nanocrystalline films","authors":"Akihiro Furube ,&nbsp;Ryuzi Katoh ,&nbsp;Kohjiro Hara","doi":"10.1016/j.surfrep.2014.09.003","DOIUrl":"https://doi.org/10.1016/j.surfrep.2014.09.003","url":null,"abstract":"<div><p><span><span>We have summarized recent ultrafast spectroscopic studies on phenomena associated with dye-sensitization of semiconductor metal oxide </span>nanoparticles, especially TiO</span>₂<span> nanocrystalline<span> film from a surface science<span> perspective with a strong relation to mechanism of electron injection in dye-sensitized solar cells, which are attracting much interest from both viewpoints of pure science and applied science.</span></span></span></p><p><span>A lot of chemical and physical processes are involved in this solar cell, such as light harvesting by molecules and nanostructures, interfacial </span>electron transfer<span>, charge migration in solid and electrolyte, degradation of the materials, and so on. Among them, the very primary process initiated by photoabsorption<span> by sensitizing dye molecules; that is, electron injection from excited adsorbates into the conduction band of semiconductor metal oxides is significantly important, because this process must be 100% efficient with a minimum driving force for high current and voltage generation.</span></span></p><p>We have first focused on details of experimental methods used in this research area, and then in the following Sections, have organized this review by concentrating on each parameter that influences dynamics of electron injection in dye-sensitized semiconductors. Finally we have emphasized it is important to measure actual DSSCs for the precise comparison between electron injection dynamics and device performance.</p></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":null,"pages":null},"PeriodicalIF":9.8,"publicationDate":"2014-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.surfrep.2014.09.003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2326766","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hydrogen detection near surfaces and shallow interfaces with resonant nuclear reaction analysis","authors":"Markus Wilde,&nbsp;Katsuyuki Fukutani","doi":"10.1016/j.surfrep.2014.08.002","DOIUrl":"https://doi.org/10.1016/j.surfrep.2014.08.002","url":null,"abstract":"<div><p>This review introduces hydrogen depth profiling by nuclear reaction analysis (NRA) via the resonant ¹H(¹⁵N,αγ)¹²C reaction as a versatile method for the highly depth-resolved observation of hydrogen (H) at solid surfaces and interfaces. The technique is quantitative, non-destructive, and readily applied to a large variety of materials. Its fundamentals, instrumental requirements, advantages and limitations are described in detail, and its main performance benchmarks in terms of depth resolution and sensitivity are compared to those of elastic recoil detection (ERD) as a competing method. The wide range of ¹H(¹⁵N,αγ)¹²C NRA applications in research of hydrogen-related phenomena at surfaces and interfaces is reviewed.</p><p>Special emphasis is placed on the powerful combination of ¹H(¹⁵N,αγ)¹²C NRA with surface science techniques of <em>in-situ</em> target preparation and characterization, as the NRA technique is ideally suited to investigate hydrogen interactions with atomically controlled surfaces and intact interfaces. In conjunction with thermal desorption spectroscopy, ¹⁵N NRA can assess the thermal stability of absorbed hydrogen species in different depth locations against diffusion and desorption. Hydrogen diffusion dynamics in the near-surface region, including transitions of hydrogen between the surface and the bulk, and between shallow interfaces of nanostructured thin layer stacks can directly be visualized. As a unique feature of ¹⁵N NRA, the analysis of Doppler-broadened resonance excitation curves allows for the direct measurement of the zero-point vibrational energy of hydrogen atoms adsorbed on single crystal surfaces.</p></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":null,"pages":null},"PeriodicalIF":9.8,"publicationDate":"2014-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.surfrep.2014.08.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"1828697","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermodynamics of graphene","authors":"A.I. Rusanov","doi":"10.1016/j.surfrep.2014.08.003","DOIUrl":"https://doi.org/10.1016/j.surfrep.2014.08.003","url":null,"abstract":"<div><p><span><span><span>The 21st century has brought a lot of new results related to graphene. Apparently, graphene has been characterized from all points of view except surface science and, especially, </span>surface thermodynamics. This report aims to close this gap. Since graphene is the first real two-dimensional solid, a general formulation of the thermodynamics of two-dimensional solid bodies is given. The two-dimensional chemical potential tensor coupled with </span>stress tensor<span> is introduced, and fundamental equations are derived for energy, free energy, grand </span></span>thermodynamic potential<span> (in the classical and hybrid forms), enthalpy, and Gibbs energy. The fundamentals of linear boundary phenomena are formulated with explaining the concept of a dividing line, the mechanical and thermodynamic line tensions, line energy and other linear properties with necessary thermodynamic equations. The one-dimensional analogs of the Gibbs adsorption equation and Shuttleworth–Herring relation are presented. The general thermodynamic relationships are illustrated with calculations based on molecular theory. To make the reader sensible of the harmony of chemical and van der Waals forces in graphene, the remake of the classical graphite theory is presented with additional variable combinations of graphene sheets. The calculation of the line energy of graphene is exhibited including contributions both from chemical bonds and van der Waals forces (expectedly, the latter are considerably smaller than the former). The problem of graphene holes originating from migrating vacancies is discussed on the basis of the Gibbs–Curie principle. An important aspect of line tension is the planar sheet/nanotube transition where line tension acts as a driving force. Using the bending stiffness of graphene, the possible radius range is estimated for achiral (zigzag and armchair) nanotubes.</span></p></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":null,"pages":null},"PeriodicalIF":9.8,"publicationDate":"2014-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.surfrep.2014.08.003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2424396","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The debate on the dependence of apparent contact angles on drop contact area or three-phase contact line: A review","authors":"H. Yildirim Erbil","doi":"10.1016/j.surfrep.2014.09.001","DOIUrl":"https://doi.org/10.1016/j.surfrep.2014.09.001","url":null,"abstract":"<div><p>A sessile drop is an isolated drop which has been deposited on a solid substrate where the wetted area is limited by the three-phase contact line and characterized by contact angle, contact radius and drop height. Although, wetting has been studied using contact angles of drops on solids for more than 200 years, the question remains unanswered: Is wetting of a rough and chemically heterogeneous surface controlled by the interactions within the solid/liquid contact area beneath the droplet or only at the three-phase contact line? After the publications of Pease in 1945, Extrand in 1997, 2003 and Gao and McCarthy in 2007 and 2009, it was proposed that advancing, receding contact angles, and contact angle hysteresis<span><span> of rough and chemically heterogeneous surfaces are determined by interactions of the liquid and the solid at the three-phase contact line alone and the interfacial area within the contact perimeter is irrelevant. As a consequence of this statement, the well-known Wenzel (1934) and Cassie (1945) equations which were derived using the contact area approach are proposed to be invalid and should be abandoned. A hot debate started in the field of surface science after 2007, between the three-phase contact line and interfacial contact area approach defenders. This paper presents a review of the published articles on contact angles and summarizes the views of the both sides. After presenting a brief history of the contact angles and their measurement methods, we discussed the basic contact angle theory and applications of contact angles on the characterization of flat, rough and micropatterned </span>superhydrophobic surfaces. The weak and strong sides of both three-phase contact line and contact area approaches were discussed in detail and some practical conclusions were drawn.</span></p></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":null,"pages":null},"PeriodicalIF":9.8,"publicationDate":"2014-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.surfrep.2014.09.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2424397","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of mesoscopic misfit on growth, morphology, electronic properties and magnetism of nanostructures at metallic surfaces","authors":"Oleg O. Brovko ,&nbsp;Dmitry I. Bazhanov ,&nbsp;Holger L. Meyerheim ,&nbsp;Dirk Sander ,&nbsp;Valeri S. Stepanyuk ,&nbsp;Jürgen Kirschner","doi":"10.1016/j.surfrep.2014.08.001","DOIUrl":"https://doi.org/10.1016/j.surfrep.2014.08.001","url":null,"abstract":"<div><p><span><span>Stress and strain originating from mesoscopic misfit at interfaces can have diverse effects on the properties of surfaces and nanostructures thereon. We review the sources and consequences of mesoscopic misfit at metallic surfaces and elucidate various ways in which it affects growth, morphology, electronic properties and </span>magnetism<span> of thin films in early stages of </span></span>epitaxy and epitaxial nanostructures.</p></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":null,"pages":null},"PeriodicalIF":9.8,"publicationDate":"2014-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.surfrep.2014.08.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2424391","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Adsorption of hydrogen and hydrocarbon molecules on SiC(001)","authors":"Johannes Pollmann ,&nbsp;Xiangyang Peng ,&nbsp;Jürgen Wieferink ,&nbsp;Peter Krüger","doi":"10.1016/j.surfrep.2014.04.001","DOIUrl":"https://doi.org/10.1016/j.surfrep.2014.04.001","url":null,"abstract":"<div><p><span><span>Adsorption of hydrogen and hydrocarbon molecules on semiconductor surfaces plays a key role in surface science and technology. Most studies have employed </span>silicon<span><span> (Si) as a substrate because of its paramount technological importance and scientific interest. However, other semiconductor substrates are gaining an increasing interest as well. Silicon carbide (SiC), which is a material with very special properties allowing developments of novel devices and applications, offers particularly fascinating new degrees of freedom for exceptional </span>adsorption behaviour<span>. For example, a very unusual hydrogen-induced metallization of a SiC(001) surface has been reported and hydrogen molecules show very different adsorption behaviour on different SiC(001) reconstructions although the latter exhibit very similar surface dimers. In marked contrast to the Si(001) surface, the adsorption of hydrocarbon molecules on SiC(001) can yield structurally well-defined adlayers in favourable cases which may have large potential for organic functionalization. We review and discuss theoretical </span></span></span><em>ab initio</em><span> results on conceivable adsorption scenarios of atomic and molecular hydrogen as well as acetylene, ethylene, butadiene<span>, benzene and cyclohexadiene on various reconstructions of the SiC(001) surface. The main emphasize is on a detailed understanding of these adsorption systems and on identifying the physical origin of the particular adsorption behaviour. The results will be discussed in the light of related adsorption events on the Si(001) surface and in comparison with available experimental data.</span></span></p></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":null,"pages":null},"PeriodicalIF":9.8,"publicationDate":"2014-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.surfrep.2014.04.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2326767","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and surface functionalization of silica nanoparticles for nanomedicine","authors":"Alexander Liberman ,&nbsp;Natalie Mendez ,&nbsp;William C. Trogler ,&nbsp;Andrew C. Kummel","doi":"10.1016/j.surfrep.2014.07.001","DOIUrl":"https://doi.org/10.1016/j.surfrep.2014.07.001","url":null,"abstract":"<div><p><span><span>There are a wide variety of silica nanoformulations being investigated for biomedical applications. Silica </span>nanoparticles can be produced using a wide variety of synthetic techniques with precise control over their physical and chemical characteristics. Inorganic nanoformulations are often criticized or neglected for their poor tolerance; however, extensive studies into silica nanoparticle biodistributions and toxicology have shown that silica nanoparticles may be well tolerated, and in some case are excreted or are biodegradable. Robust synthetic techniques have allowed silica nanoparticles to be developed for applications such as biomedical imaging contrast agents, ablative therapy sensitizers, and </span>drug delivery vehicles. This review explores the synthetic techniques used to create and modify an assortment of silica nanoformulations, as well as several of the diagnostic and therapeutic applications.</p></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":null,"pages":null},"PeriodicalIF":9.8,"publicationDate":"2014-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.surfrep.2014.07.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2326768","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Recent progress on sum-frequency spectroscopy","authors":"C.S. Tian ,&nbsp;Y.R. Shen","doi":"10.1016/j.surfrep.2014.05.001","DOIUrl":"https://doi.org/10.1016/j.surfrep.2014.05.001","url":null,"abstract":"<div><p>Second harmonic generation (SHG) and sum frequency spectroscopy (SFS) have provided unique opportunities to probe surfaces and interfaces. They have found broad applications in many disciplines of science and technology. In recent years, there has been significant progress in the development of SHG/SFS technology that has significantly broadened the applications of SHG and SFS. In this article, we review the recent progress of the field with emphasis on SFS.</p></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":null,"pages":null},"PeriodicalIF":9.8,"publicationDate":"2014-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.surfrep.2014.05.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"1945447","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Local structure determination in strained-layer semiconductors","authors":"Joseph C. Woicik","doi":"10.1016/j.surfrep.2013.12.002","DOIUrl":"https://doi.org/10.1016/j.surfrep.2013.12.002","url":null,"abstract":"<div><p><span>The theory of elasticity accurately describes the deformations of macroscopic bodies under the action of applied stress </span><span>[1]</span>. In this review, we examine the <em>internal</em><span> mechanisms of elasticity for strained-layer semiconductor heterostructures<span>. In particular, we present extended x-ray-absorption fine structure (EXAFS) and x-ray diffraction (XRD) measurements to show how the bond lengths and bond angles<span> in semiconductor thin-alloy films change with strain when they are grown coherently on substrates with different lattice constants. The structural distortions measured by experiment are compared to valence-force field (VFF) calculations and other theoretical models. Atomic switching and interfacial strain at buried interfaces are also discussed.</span></span></span></p></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":null,"pages":null},"PeriodicalIF":9.8,"publicationDate":"2014-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.surfrep.2013.12.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2326770","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}