Progress in Surface Science最新文献

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Silicene on Ag(1 1 1): Geometric and electronic structures of a new honeycomb material of Si 银上硅烯(1 1 1):一种新型硅蜂窝材料的几何和电子结构
IF 6.4 2区 工程技术
Progress in Surface Science Pub Date : 2015-02-01 DOI: 10.1016/j.progsurf.2014.10.001
Noriaki Takagi , Chun-Liang Lin , Kazuaki Kawahara , Emi Minamitani , Noriyuki Tsukahara , Maki Kawai , Ryuichi Arafune
{"title":"Silicene on Ag(1 1 1): Geometric and electronic structures of a new honeycomb material of Si","authors":"Noriaki Takagi ,&nbsp;Chun-Liang Lin ,&nbsp;Kazuaki Kawahara ,&nbsp;Emi Minamitani ,&nbsp;Noriyuki Tsukahara ,&nbsp;Maki Kawai ,&nbsp;Ryuichi Arafune","doi":"10.1016/j.progsurf.2014.10.001","DOIUrl":"https://doi.org/10.1016/j.progsurf.2014.10.001","url":null,"abstract":"<div><p><span><span>Silicene<span>, a two-dimensional honeycomb sheet consisting of Si atoms<span>, has attracted much attention as a new low-dimensional material because it gains various fascinating characteristics originating from the combination of Dirac fermion features with spin–orbit coupling. The novel properties such as the quantum spin </span></span></span>Hall effect<span> and the compatibility with the current Si device technologies have fueled competition to realize the silicene. This review article focuses on the geometric and electronic structures of silicene grown on Ag(1</span></span> <!-->1<!--> <span><span>1) investigated by scanning tunneling microcopy (STM), low energy electron diffraction (LEED) and </span>density functional theory (DFT) calculations. The silicene on Ag(1</span> <!-->1<!--> <span>1) takes locally-buckled structure in which the Si atoms are displaced perpendicularly to the basal plane. As a result, several superstructures such as </span><span><math><mrow><mn>4</mn><mo>×</mo><mn>4</mn><mtext>,</mtext><msqrt><mrow><mn>13</mn></mrow></msqrt><mo>×</mo><msqrt><mrow><mn>13</mn></mrow></msqrt><mi>R</mi><mn>13.9</mn><mi>°</mi><mtext>,</mtext><mn>4</mn><mo>/</mo><msqrt><mrow><mn>3</mn></mrow></msqrt><mo>×</mo><mn>4</mn><mo>/</mo><msqrt><mrow><mn>3</mn></mrow></msqrt></mrow></math></span>, and etc. emerge. The atomic arrangement of the 4<!--> <!-->×<!--> <!-->4 silicene has been determined by STM, DFT calculations and LEED dynamical analysis, while the other superstructures remain to be fully-resolved. In the 4<!--> <!-->×<!--> <span>4 silicene, Si atoms are arranged to form a buckled honeycomb structure where six Si atoms of 18 Si atoms in the unit cell are displaced vertically. The displacements lead to the vertical shift of the substrate Ag atoms, indicating the non-negligible coupling at the interface between the silicene layer and the substrate. The interface coupling significantly modifies the electronic structure of the 4</span> <!-->×<!--> <span>4 silicene. No Landau level sequences were observed by scanning tunneling spectroscopy (STS) with magnetic fields applied perpendicularly to the sample surface. The DFT calculations showed that the π and π</span><sup>∗</sup> bands derived from the Si 3p<sub>z</sub><span> are hybridized with the Ag electronic states, leading to the drastic modification in the band structure<span> and then the absence of Dirac fermion features together with the two-dimensionality in the electronic states. These findings demonstrate that the strong coupling at the interface causes the symmetry breaking for the 4</span></span> <!-->×<!--> <!-->4 silicene and as a result the disappearance of Dirac fermion features. The geometric and electronic structures of other superstructures are also discussed.</p></div>","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"90 1","pages":"Pages 1-20"},"PeriodicalIF":6.4,"publicationDate":"2015-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2014.10.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2399924","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 55
Aluminosilicate and aluminosilicate based polymer composites: Present status, applications and future trends 硅酸铝和硅酸铝基聚合物复合材料:现状、应用和未来趋势
IF 6.4 2区 工程技术
Progress in Surface Science Pub Date : 2014-08-01 DOI: 10.1016/j.progsurf.2014.08.002
A.C. Lopes , P. Martins , S. Lanceros-Mendez
{"title":"Aluminosilicate and aluminosilicate based polymer composites: Present status, applications and future trends","authors":"A.C. Lopes ,&nbsp;P. Martins ,&nbsp;S. Lanceros-Mendez","doi":"10.1016/j.progsurf.2014.08.002","DOIUrl":"https://doi.org/10.1016/j.progsurf.2014.08.002","url":null,"abstract":"<div><p>Aluminosilicates<span> have traditionally been important materials for applications related to adsorbents, water softeners<span>, catalysis and mechanical and thermal reinforcement due to their high surface area, excellent thermal/hydrothermal stability, high shape-selectivity and superior ion-exchange ability. Recently, their use as polymer fillers has allowed to increasingly extending their application range to innovative areas such as medical and biological fields as well as in sensors, filtration membranes, energy storage and novel catalysis routes. Further, the large versatility and tailoring possibilities of both filler and matrix indicates this area as one of the enabling key technologies of the near future.</span></span></p><p>This work summarizes the main developments up to date in this increasingly interesting field, focuses on the main applications already developed as well as on the key challenges for the near future.</p></div>","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"89 3","pages":"Pages 239-277"},"PeriodicalIF":6.4,"publicationDate":"2014-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2014.08.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2679915","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 80
Transition metals on the (0 0 0 1) surface of graphite: Fundamental aspects of adsorption, diffusion, and morphology 石墨(0 0 0 1)表面的过渡金属:吸附、扩散和形态的基本方面
IF 6.4 2区 工程技术
Progress in Surface Science Pub Date : 2014-08-01 DOI: 10.1016/j.progsurf.2014.08.001
David Appy , Huaping Lei , Cai-Zhuang Wang , Michael C. Tringides , Da-Jiang Liu , James W. Evans , Patricia A. Thiel
{"title":"Transition metals on the (0 0 0 1) surface of graphite: Fundamental aspects of adsorption, diffusion, and morphology","authors":"David Appy ,&nbsp;Huaping Lei ,&nbsp;Cai-Zhuang Wang ,&nbsp;Michael C. Tringides ,&nbsp;Da-Jiang Liu ,&nbsp;James W. Evans ,&nbsp;Patricia A. Thiel","doi":"10.1016/j.progsurf.2014.08.001","DOIUrl":"https://doi.org/10.1016/j.progsurf.2014.08.001","url":null,"abstract":"<div><p>In this article, we review basic information about the interaction of transition metal atoms with the (0<!--> <!-->0<!--> <!-->0<!--> <span>1) surface of graphite, especially fundamental phenomena related to growth. Those phenomena involve adatom-surface bonding, diffusion<span>, morphology of metal clusters, interactions with steps and sputter-induced defects, condensation, and desorption. General traits emerge which have not been summarized previously. Some of these features are rather surprising when compared with metal-on-metal adsorption and growth. Opportunities for future work are pointed out.</span></span></p></div>","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"89 3","pages":"Pages 219-238"},"PeriodicalIF":6.4,"publicationDate":"2014-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2014.08.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2399925","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 51
Surface chemistry of CO2 – Adsorption of carbon dioxide on clean surfaces at ultrahigh vacuum 二氧化碳的表面化学——超高真空条件下清洁表面上二氧化碳的吸附
IF 6.4 2区 工程技术
Progress in Surface Science Pub Date : 2014-05-01 DOI: 10.1016/j.progsurf.2014.03.002
Uwe Burghaus
{"title":"Surface chemistry of CO2 – Adsorption of carbon dioxide on clean surfaces at ultrahigh vacuum","authors":"Uwe Burghaus","doi":"10.1016/j.progsurf.2014.03.002","DOIUrl":"https://doi.org/10.1016/j.progsurf.2014.03.002","url":null,"abstract":"<div><p><span>Carbon dioxide chemistry has attracted significant interest in recent years. Although the field is diverse, a current and more comprehensive review of the surface science literature may be of interest for a variety of communities since environmental chemistry, energy technology, materials science, catalysis, and nanocatalysis are certainly affected by gas–surface properties. The review describes surface phenomena and characterization strategies highlighting similarities and differences, instead of providing only a list of system-specific information. The various systems are roughly distinguished as those that clearly form carbonates and those that merely physisorb CO</span><sub>2</sub> at ultra-high vacuum conditions. Nevertheless, extended sections about specific systems including rarely studied surfaces and unusual materials are included, making this review also useful as a reference.</p></div>","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"89 2","pages":"Pages 161-217"},"PeriodicalIF":6.4,"publicationDate":"2014-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2014.03.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2399926","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 140
Double-decker phthalocyanine complex: Scanning tunneling microscopy study of film formation and spin properties 双层酞菁复合物:扫描隧道显微镜研究成膜和自旋性质
IF 6.4 2区 工程技术
Progress in Surface Science Pub Date : 2014-05-01 DOI: 10.1016/j.progsurf.2014.03.001
Tadahiro Komeda , Keiichi Katoh , Masahiro Yamashita
{"title":"Double-decker phthalocyanine complex: Scanning tunneling microscopy study of film formation and spin properties","authors":"Tadahiro Komeda ,&nbsp;Keiichi Katoh ,&nbsp;Masahiro Yamashita","doi":"10.1016/j.progsurf.2014.03.001","DOIUrl":"https://doi.org/10.1016/j.progsurf.2014.03.001","url":null,"abstract":"<div><p>We review recent studies of double-decker and triple-decker phthalocyanine (Pc) molecules adsorbed on surfaces in terms of the bonding configuration, electronic structure and spin state.</p><p>The Pc molecule has been studied extensively in surface science. A Pc molecule can contain various metal atoms at the center, and the class of the molecule is called as metal phthalocyanine (MPc). If the center metal has a large radius, like as lanthanoid metals, it becomes difficult to incorporate the metal atom inside of the Pc ring. Pc ligands are placed so as to sandwich the metal atom, where the metal atom is placed out of the Pc plane. The molecule in this configuration is called as a multilayer-decker Pc molecule. After the finding that the double-decker Pc lanthanoid complex shows single-molecule magnet (SMM) behavior, it has attracted a large attention. This is partly due to a rising interest for the ‘molecular spintronics’, in which the freedoms of spin and charge of an electron are applied to the quantum process of information. SMMs represent a class of compounds in which a single molecule behaves as a magnet.</p><p>The reported blocking temperature, below which a single SMM molecule works as an quantum magnet, has been increasing with the development in the molecular design and synthesis techniques of multiple-decker Pc complex. However, even the bulk properties of these molecules are promising for the use of electronic materials, the films of multi-decker Pc molecules is less studied than those for the MPc molecules.</p><p>An intriguing structural property is expected for the multi-decker Pc molecules since the Pc planes are linked by metal atoms. This gives an additional degree of freedom to the rotational angle between the two Pc ligands, and they can make a wheel-like symmetric rotation. Due to a simple and well-defined structure of a multi-decker Pc complex, the molecule can be a model molecule for molecular machine studies.</p><p>The multi-decker Pc molecules can provide interesting spin configuration. The center metal atom, including a lanthanoid metal of Tb, tends to be 3+ cation, while the Pc ligand to be 2− anion. This realizes two-spin system, in which spins from 4f electrons and π radical coexist. Though the spins of 4f orbitals of those molecules have been studied, the importance of the π radicals has been highlighted recently from the measurement of electronic conductance properties of these molecules.</p><p>In this article, recent researches on multi-decker Pc molecules are reviewed. The manuscript is organized with groups of chapters as follows: (1) Film formation, (2) Spin of TbPc<sub>2</sub> film and Kondo resonance observation, (3) Rotation of double-decker Pc complex and chemical modification for spin control, (4) Device formation using double-decker Pc complex.</p></div>","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"89 2","pages":"Pages 127-160"},"PeriodicalIF":6.4,"publicationDate":"2014-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2014.03.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2679917","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 37
Two-dimensional functional molecular nanoarchitectures – Complementary investigations with scanning tunneling microscopy and X-ray spectroscopy 二维功能分子纳米结构。扫描隧道显微镜和x射线光谱学的补充研究
IF 6.4 2区 工程技术
Progress in Surface Science Pub Date : 2014-02-01 DOI: 10.1016/j.progsurf.2013.10.002
Florian Klappenberger
{"title":"Two-dimensional functional molecular nanoarchitectures – Complementary investigations with scanning tunneling microscopy and X-ray spectroscopy","authors":"Florian Klappenberger","doi":"10.1016/j.progsurf.2013.10.002","DOIUrl":"https://doi.org/10.1016/j.progsurf.2013.10.002","url":null,"abstract":"<div><p>Functional molecular nanoarchitectures (FMNs) are highly relevant for the development of future nanotechnology devices. Profound knowledge about the atomically controlled construction of such nanoscale assemblies is an indispensable requirement to render the implementation of such components into a real product successful. For exploiting their full potential the architectures’ functionalities have to be characterized in detail including the ways to tailor them. In recent years a plethora of sophisticated constructs were fabricated touching a wide range of research topics.</p><p>The present review summarizes important achievements of bottom-up fabricated, molecular nanostructures created on single crystal metal surfaces under ultra-high vacuum conditions. This selection focuses on examples where self-assembly mechanisms played a central role for their construction. Such systems, though typically quite complex, can be comprehensively understood by the STM+XS approach combining scanning tunneling microscopy (STM) with X-ray spectroscopy (XS) and being aided in the atomic interpretation by the appropriate theoretic analysis, often from density functional theory. The symbiosis of the techniques is especially fruitful because of the complementary character of the information accessed by the local microscopy and the space-averaging spectroscopy tools. STM delivers sub-molecular spatial-resolution, but suffers from limited sensitivity for the chemical and conformational states of the building-blocks. XS compensates these weaknesses with element- and moiety-specific data, which in turn would be hard to interpret with respect to structure formation without the topographic details revealed by STM. The united merit of this methodology allows detailed geometric information to be obtained and addresses both the electronic and chemical state of the complex organic species constituting such architectures. Thus, possible changes induced by the various processes such as surface interaction, thermal annealing, or molecular recognition can be followed with unprecedented level of detail.</p><p>The well-understood nanoarchitecture construction protocols often rely on the ‘classic’ supramolecular interactions, namely hydrogen bonding and metal-organic coordination. Further examples include rarely encountered special cases where substrate-mediated processes or repulsive forces drive the emergence of order. The demonstrated functionalities include tuning of the electronic structure by confining surface state electrons and atomically defined arrays of magnetic complexes. Moreover, the high-quality templates can be utilized for imposing novel thin film growth modes or act as basic constituents of nanoswitches. Finally, the aptitude of the STM+XS approach for the emerging field of creating nanoarchitectures by on-surface covalent coupling is addressed.</p></div>","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"89 1","pages":"Pages 1-55"},"PeriodicalIF":6.4,"publicationDate":"2014-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2013.10.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2679918","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 86
Site characteristics in metal organic frameworks for gas adsorption 金属有机骨架气体吸附的位置特征
IF 6.4 2区 工程技术
Progress in Surface Science Pub Date : 2014-02-01 DOI: 10.1016/j.progsurf.2013.11.001
Alper Uzun , Seda Keskin
{"title":"Site characteristics in metal organic frameworks for gas adsorption","authors":"Alper Uzun ,&nbsp;Seda Keskin","doi":"10.1016/j.progsurf.2013.11.001","DOIUrl":"https://doi.org/10.1016/j.progsurf.2013.11.001","url":null,"abstract":"<div><p><span><span>Metal organic frameworks<span> (MOFs) are a new class of nanoporous materials that have many potential advantages over traditional nanoporous materials for several chemical technologies including gas adsorption, catalysis, membrane-based gas separation, sensing, and biomedical devices. Knowledge on the interaction of guest molecules with the MOF surface is required to design and develop these MOF-based processes. In this review, we examine the importance of identification </span></span>of gas adsorption<span> sites in MOFs using the current state-of-the-art in experiments and computational modeling. This review provides guidelines to design new MOFs with useful surface properties that exhibit desired performances, such as high gas storage capacity, and high gas </span></span>selectivity.</p></div>","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"89 1","pages":"Pages 56-79"},"PeriodicalIF":6.4,"publicationDate":"2014-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2013.11.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2399927","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 86
Auger neutralization and ionization processes for charge exchange between slow noble gas atoms and solid surfaces 慢惰性气体原子和固体表面之间电荷交换的俄歇中和和电离过程
IF 6.4 2区 工程技术
Progress in Surface Science Pub Date : 2014-02-01 DOI: 10.1016/j.progsurf.2014.01.001
R. Carmina Monreal
{"title":"Auger neutralization and ionization processes for charge exchange between slow noble gas atoms and solid surfaces","authors":"R. Carmina Monreal","doi":"10.1016/j.progsurf.2014.01.001","DOIUrl":"https://doi.org/10.1016/j.progsurf.2014.01.001","url":null,"abstract":"<div><p><span>Electron and energy transfer processes<span> between an atom or molecule and a surface are extremely important for many applications in physics and </span></span>chemistry<span><span><span>. Therefore a profound understanding of these processes is essential in order to analyze a large variety of physical systems. The microscopic description of the two-electron Auger processes, leading to neutralization/ionization of an ion/neutral atom in front of a </span>solid surface, has been a long-standing problem. It can be dated back to the 1950s when H.D. Hagstrum proposed to use the information contained in the spectrum of the electrons emitted during the neutralization of slow </span>noble gas<span> ions as a surface analytical tool complementing photoelectron spectroscopy. However, only recently a comprehensive description of the Auger neutralization mechanism has been achieved by the combined efforts of theoretical and experimental methods. In this article we review the theoretical models for this problem, stressing how their outcome compare with experimental results. We also analyze the inverse problem of Auger ionization. We emphasize the understanding of the key quantities governing the processes and outline the challenges remaining. This opens new perspectives for future developments of theoretical and experimental work in this field.</span></span></p></div>","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"89 1","pages":"Pages 80-125"},"PeriodicalIF":6.4,"publicationDate":"2014-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2014.01.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2679916","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 47
Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: Kinetics and multiscale spatial behavior for CO-oxidation on metal (1 0 0) surfaces 催化表面反应的多点阵-气体模型和KMC模拟:金属表面co -氧化的动力学和多尺度空间行为
IF 6.4 2区 工程技术
Progress in Surface Science Pub Date : 2013-12-01 DOI: 10.1016/j.progsurf.2013.10.001
Da-Jiang Liu , James W. Evans
{"title":"Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: Kinetics and multiscale spatial behavior for CO-oxidation on metal (1 0 0) surfaces","authors":"Da-Jiang Liu ,&nbsp;James W. Evans","doi":"10.1016/j.progsurf.2013.10.001","DOIUrl":"https://doi.org/10.1016/j.progsurf.2013.10.001","url":null,"abstract":"&lt;div&gt;&lt;p&gt;A realistic molecular-level description of catalytic reactions on single-crystal metal surfaces can be provided by stochastic multisite lattice-gas (msLG) models. This approach has general applicability, although in this report, we will focus on the example of CO-oxidation on the unreconstructed fcc metal (1&lt;!--&gt; &lt;!--&gt;0&lt;!--&gt; &lt;!--&gt;0) or M(1&lt;!--&gt; &lt;!--&gt;0&lt;!--&gt; &lt;!--&gt;0) surfaces of common catalyst metals M&lt;!--&gt; &lt;!--&gt;=&lt;!--&gt; &lt;!--&gt;Pd, Rh, Pt and Ir (i.e., avoiding regimes where Pt and Ir reconstruct). These models can capture the thermodynamics and kinetics of adsorbed layers for the individual reactants species, such as CO/M(1&lt;!--&gt; &lt;!--&gt;0&lt;!--&gt; &lt;!--&gt;0) and O/M(1&lt;!--&gt; &lt;!--&gt;0&lt;!--&gt; &lt;!--&gt;0), as well as the interaction and reaction between different reactant species in mixed adlayers, such as (CO&lt;!--&gt; &lt;!--&gt;+&lt;!--&gt; &lt;!--&gt;O)/M(1&lt;!--&gt; &lt;!--&gt;0&lt;!--&gt; &lt;!--&gt;0). The msLG models allow population of any of hollow, bridge, and top sites. This enables a more flexible and realistic description of adsorption and adlayer ordering, as well as of reaction configurations and configuration-dependent barriers. Adspecies adsorption and interaction energies, as well as barriers for various processes, constitute key model input. The choice of these energies is guided by experimental observations, as well as by extensive Density Functional Theory analysis. Model behavior is assessed via Kinetic Monte Carlo (KMC) simulation. We also address the simulation challenges and theoretical ramifications associated with very rapid diffusion and local equilibration of reactant adspecies such as CO.&lt;/p&gt;&lt;p&gt;These msLG models are applied to describe adsorption, ordering, and temperature programmed desorption (TPD) for individual CO/M(1&lt;!--&gt; &lt;!--&gt;0&lt;!--&gt; &lt;!--&gt;0) and O/M(1&lt;!--&gt; &lt;!--&gt;0&lt;!--&gt; &lt;!--&gt;0) reactant adlayers. In addition, they are also applied to predict mixed (CO&lt;!--&gt; &lt;!--&gt;+&lt;!--&gt; &lt;!--&gt;O)/M(1&lt;!--&gt; &lt;!--&gt;0&lt;!--&gt; &lt;!--&gt;0) adlayer structure on the nanoscale, the complete bifurcation diagram for reactive steady-states under continuous flow conditions, temperature programmed reaction (TPR) spectra, and titration reactions for the CO-oxidation reaction. Extensive and reasonably successful comparison of model predictions is made with experimental data. Furthermore, we discuss the possible transition from traditional mean-field-type bistability and reaction kinetics for lower-pressure to multistability and enhanced fluctuation effects for moderate- or higher-pressure. Behavior in the latter regime reflects a stronger influence of adspecies interactions and also lower diffusivity in the higher-coverage mixed adlayer.&lt;/p&gt;&lt;p&gt;We also analyze mesoscale spatiotemporal behavior including the propagation of reaction–diffusion fronts between bistable reactive and inactive states, and associated nucleation-mediated transitions between these states. This behavior is controlled by complex surface mass transport processes, specifically chemical diffusion in mixed reactant adlayers for which we provide a precise th","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"88 4","pages":"Pages 393-521"},"PeriodicalIF":6.4,"publicationDate":"2013-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2013.10.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2120073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 58
The thermal near-field: Coherence, spectroscopy, heat-transfer, and optical forces 热近场:相干、光谱学、热传递和光力
IF 6.4 2区 工程技术
Progress in Surface Science Pub Date : 2013-12-01 DOI: 10.1016/j.progsurf.2013.07.001
Andrew C. Jones, Brian T. O’Callahan, Honghua U. Yang, Markus B. Raschke
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引用次数: 71
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