Progress in Surface Science最新文献

{"title":"Modeling chemical reactions on surfaces: The roles of chemical bonding and van der Waals interactions","authors":"Guirong Su ,&nbsp;Sha Yang ,&nbsp;Yingda Jiang,&nbsp;Jingtai Li,&nbsp;Shuang Li,&nbsp;Ji-Chang Ren,&nbsp;Wei Liu","doi":"10.1016/j.progsurf.2019.100561","DOIUrl":"https://doi.org/10.1016/j.progsurf.2019.100561","url":null,"abstract":"<div><p><span><span>Chemical reactions on surfaces play central roles in heterogeneous catalysis, and most reactions involve the formation and/or the cleavage of bonds. At present, </span>density functional theory (DFT) has become the workhorse for computational investigation of reaction mechanisms, but its predictive power has been severely limited by the lack of appropriate exchange-correlation functionals. Here, we show that there are many cases where the chemical bonding and van der Waals (vdW) interactions both play a key role in chemical reactions on surfaces. After briefly introducing some DFT methods and basic theory in chemical reactions, we first demonstrate that DFT can help to understand the mechanisms of “classic” reactions that mainly dominated by covalent bonding and vdW forces, as exemplified in electrocatalytic reduction of CO</span>₂<span> and the fabrication of 2D materials<span><span><span> on metal substrates. We next show that DFT calculations can help to uncover the tautomerization reactions<span> of molecules on metal surfaces, wherein the </span></span>hydrogen bonding and vdW forces would largely affect the reaction process. More importantly, we show that in some cases, the vdW interactions can become the decisive effect that determines the adsorption configuration, energy hierarchy, and the potential-energy surface of chemical reactions, yielding distinct pathways and products. Additionally, we highlight the importance of more realistic conditions, such as </span>surface defects, finite coverage, and temperature effects, in accurate modeling of chemical reactions. Finally, we summarize some challenges in modeling catalysis, which include many-body dispersive correction, strong correlation effect, and non-adiabatic approximations.</span></span></p></div>","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"94 4","pages":"Article 100561"},"PeriodicalIF":6.4,"publicationDate":"2019-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2019.100561","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"3390896","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}

{"title":"Thermal, electric and spin transport in superconductor/ferromagnetic-insulator structures","authors":"Tero T. Heikkilä ,&nbsp;Mikhail Silaev ,&nbsp;Pauli Virtanen ,&nbsp;F. Sebastian Bergeret","doi":"10.1016/j.progsurf.2019.100540","DOIUrl":"https://doi.org/10.1016/j.progsurf.2019.100540","url":null,"abstract":"<div><p><span><span><span>A ferromagnetic insulator (FI) attached to a conventional </span>superconductor (S) changes drastically the properties of the latter. Specifically, the exchange field at the FI/S interface leads to a splitting of the superconducting </span>density of states. If S is a </span>superconducting film<span><span><span>, thinner than the superconducting coherence length, the modification of the density of states occurs over the whole sample. The coexistence of the exchange splitting and superconducting correlations in S/FI structures leads to striking transport phenomena that are of interest for applications in thermoelectricity, superconducting </span>spintronics and radiation sensors. Here we review the most recent progress in understanding the transport properties of FI/S structures by presenting a complete theoretical framework based on the quasiclassical </span>kinetic equations. We discuss the coupling between the electronic degrees of freedom, charge, spin and energy, under non-equilibrium conditions and its manifestation in thermoelectricity and spin-dependent transport.</span></p></div>","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"94 3","pages":"Article 100540"},"PeriodicalIF":6.4,"publicationDate":"2019-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2019.100540","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2620915","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}

{"title":"Publisher’s Note - Introducing article numbering to Progress in Surface Science","authors":"","doi":"10.1016/j.progsurf.2019.100548","DOIUrl":"https://doi.org/10.1016/j.progsurf.2019.100548","url":null,"abstract":"","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"94 2","pages":"Article 100548"},"PeriodicalIF":6.4,"publicationDate":"2019-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2019.100548","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2067672","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}

{"title":"Benchmarking the accuracy of coverage-dependent models: adsorption and desorption of benzene on Pt (1 1 1) and Pt3Sn (1 1 1) from first principles","authors":"Breanna M. Wong ,&nbsp;Greg Collinge ,&nbsp;Alyssa J.R. Hensley ,&nbsp;Yong Wang ,&nbsp;Jean-Sabin McEwen","doi":"10.1016/j.progsurf.2019.04.001","DOIUrl":"https://doi.org/10.1016/j.progsurf.2019.04.001","url":null,"abstract":"<div><p><span><span>Bimetallic catalysts have demonstrated properties favorable for upgrading biofuel through catalytic </span>hydrodeoxygenation. However, the design and optimization of such bimetallic catalysts requires the ability to construct accurate, predictive models of these systems. To generate a model that predicts the kinetic behavior of benzene adsorbed on Pt (1 1 1) and a Pt</span>₃Sn (1 1 1) surface alloy (Pt₃<span>Sn (1 1 1)), the adsorption of benzene was studied for a wide range of benzene coverages on both surfaces using density functional theory<span> (DFT) calculations. The adsorption energy of benzene was found to correlate linearly with benzene coverage on Pt (1 1 1) and Pt</span></span>₃Sn (1 1 1); both surfaces exhibited net repulsive lateral interactions. Through an analysis of the <em>d</em><span>-band properties of the metal surface<span>, it was determined that the coverage dependence is a consequence of the electronic interactions between benzene and the surface. The linear coverage dependence of the adsorption energy allowed us to quantify the influence of the lateral interactions on the heat of adsorption and temperature programmed desorption (TPD) spectra using a mean-field model. A comparison of our simulated TPD to experiment showed that this mean-field model adequately reproduces the desorption behavior of benzene on Pt (1 1 1) and Pt</span></span>₃Sn (1 1 1). In particular, the TPD correctly exhibits a broadening desorption peak as the initial coverage of benzene increases on Pt (1 1 1) and a low temperature desorption peak on Pt₃Sn (1 1 1). However, due to the sensitivity of the TPD peak temperature to the desorption energy, precise alignment of experimental and theoretical TPD spectra demands an accurate calculation of the adsorption energy. Therefore, an analysis of the effect of the exchange-correlation functional on TPD modeling is presented. Through this work, we show the necessity of incorporating lateral interactions into theoretical models in order to correctly predict experimental behavior.</p></div>","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"94 2","pages":"Article 100538"},"PeriodicalIF":6.4,"publicationDate":"2019-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2019.04.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"3390898","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}

{"title":"Semi-classical generalized Langevin equation for equilibrium and nonequilibrium molecular dynamics simulation","authors":"Jing-Tao Lü ,&nbsp;Bing-Zhong Hu ,&nbsp;Per Hedegård ,&nbsp;Mads Brandbyge","doi":"10.1016/j.progsurf.2018.07.002","DOIUrl":"https://doi.org/10.1016/j.progsurf.2018.07.002","url":null,"abstract":"<div><p><span>Molecular dynamics (MD) simulation based on Langevin equation has been widely used in the study of structural, </span>thermal properties<span> of matter in different phases. Normally, the atomic dynamics are described by classical equations of motion<span><span> and the effect of the environment is taken into account through the fluctuating and frictional forces. Generally, the nuclear quantum effects and their coupling to other degrees of freedom are difficult to include in an efficient way. This could be a serious limitation on its application to the study of dynamical properties of materials made from light elements, in the presence of external driving electrical or thermal fields. One example of such system is single molecule dynamics on </span>metal surface, an important system that has received intense study in surface science. In this review, we summarize recent effort in extending the Langevin MD to include nuclear quantum effect and their coupling to flowing electrical current. We discuss its applications in the study of adsorbate dynamics on metal surface, current-induced dynamics in molecular junctions, and quantum thermal transport between different reservoirs.</span></span></p></div>","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"94 1","pages":"Pages 21-40"},"PeriodicalIF":6.4,"publicationDate":"2019-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2018.07.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2415676","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}

{"title":"Functionalization of 2D materials by intercalation","authors":"L. Daukiya,&nbsp;M.N. Nair,&nbsp;M. Cranney,&nbsp;F. Vonau,&nbsp;S. Hajjar-Garreau,&nbsp;D. Aubel,&nbsp;L. Simon","doi":"10.1016/j.progsurf.2018.07.001","DOIUrl":"https://doi.org/10.1016/j.progsurf.2018.07.001","url":null,"abstract":"<div><p><span><span><span>Since the discovery of graphene many studies focused on its functionalization by different methods. These strategies aim to find new pathways to overcome the main drawback of graphene, a missing band-gap, which strongly reduces its potential applications, particularly in the domain of nanoelectronics, despite its huge and unequaled charge carrier mobility. The necessity to contact this material with a metal has motivated a lot of studies of metal/graphene interactions and has led to the discovery of the intercalation process very early in the history of graphene. Intercalation, where the deposited atoms do not stay at the graphene surface but intercalate between the top layer and the substrate, may happen at </span>room temperature<span><span> or be induced by annealing, depending of the chemical nature of the metal. This kind of mechanism was already well-known in the earlier Graphite Intercalation Compounds<span><span> (GICs), particularly famous for one current application, the Lithium-ion Battery, which is simply an application based on the intercalation of Lithium atoms between two sheets of graphene in a graphite anode. Among numerous discoveries the GICs community also found a way to obtain graphite with superconducting properties by using intercalated </span>alkali metals. Graphene is now a playground to “revisit” and understand all these mechanisms and to discover possible new properties of graphene induced by intercalation. For example, the intercalation process may be used to decouple the graphene layer from its substrate, to change its doping level or even, in a more general way, to modify its </span></span>electronic band structure<span> and the nature of its Dirac fermions<span>. In this paper we will focus on the functionalization of graphene by using intercalation of metal atoms but also of molecules. We will give an overview of the induced modifications of the electronic band structure possibly leading to spin-orbit coupling, superconductivity, …We will see how this concept of functionalization is also now used in the framework of other </span></span></span></span>2D materials beyond graphene and of </span>van der Waals heterostructures based on these materials.</p></div>","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"94 1","pages":"Pages 1-20"},"PeriodicalIF":6.4,"publicationDate":"2019-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2018.07.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2620919","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}

{"title":"Spin-orbit interaction in unoccupied surface states","authors":"Ryuichi Arafune ,&nbsp;Noriaki Takagi ,&nbsp;Hiroshi Ishida","doi":"10.1016/j.progsurf.2018.08.001","DOIUrl":"https://doi.org/10.1016/j.progsurf.2018.08.001","url":null,"abstract":"<div><p><span><span>Spin-orbit interaction (SOI) has been investigated extensively in the last decade, for its potential impact on spintronics, which has become particularly important in surface science. This article reviews our recent works on SOI in the </span>image potential states<span> (IPSs), which have been widely studied as an ideal model system for electron dynamics at solid surfaces. By combining high-energy resolution bichromatic two-photon </span></span>photoemission<span> spectroscopy and circular dichroism (CD), we have investigated the Rashba-type SOI of IPSs. We measured the splitting of n = 1 IPS on Au(1 0 0) surface and determined its Rashba parameter. We also discuss the splitting of IPS on a graphene-covered Ir(1 1 1) surface presented recently based on selection rules for CD measurements and the calculated band structure.</span></p></div>","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"93 4","pages":"Pages 177-188"},"PeriodicalIF":6.4,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2018.08.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2120189","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}

{"title":"Introduction of the special Issue of Progress in Surface Science in honor of Prof. Maki Kawai’s contributions to science","authors":"Hrvoje Petek (Editor-in-Chief)","doi":"10.1016/j.progsurf.2018.11.001","DOIUrl":"https://doi.org/10.1016/j.progsurf.2018.11.001","url":null,"abstract":"","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"93 4","pages":"Pages 85-86"},"PeriodicalIF":6.4,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2018.11.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2620921","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}

{"title":"STM studies of photochemistry and plasmon chemistry on metal surfaces","authors":"Emiko Kazuma ,&nbsp;Jaehoon Jung ,&nbsp;Hiromu Ueba ,&nbsp;Michael Trenary ,&nbsp;Yousoo Kim","doi":"10.1016/j.progsurf.2018.08.003","DOIUrl":"https://doi.org/10.1016/j.progsurf.2018.08.003","url":null,"abstract":"<div><p><span><span>We review our recent studies of photochemistry<span> and plasmon </span></span>chemistry<span> of dimethyl disulfide, (CH</span></span>₃S)₂<span>, molecules adsorbed on metal surfaces<span><span> using a scanning tunneling microscope (STM). The STM has been used not only for the observation of surface structures at atomic spatial resolution but also for local spectroscopies. The STM combined with optical excitation by light can be employed to investigate chemical reactions of single molecules induced by photons and localized surface plasmons. This technique allows us to gain insights into reaction mechanisms at a single molecule level. The experimental procedures to examine the chemical reactions using the STM are briefly described. The mechanism for the </span>photodissociation reaction of (CH</span></span>₃S)₂<span> molecules adsorbed on metal surfaces is discussed based on both the experimental results obtained with the STM and the electronic structures calculated by density functional theory<span>. The dissociation reaction of the (CH</span></span>₃S)₂ molecule induced by the optically excited plasmon in the STM junction between a Ag tip and metal substrate is also described. The reaction mechanism and pathway of this plasmon-induced chemical reaction are discussed by comparison with those proposed in plasmon chemistry.</p></div>","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"93 4","pages":"Pages 163-176"},"PeriodicalIF":6.4,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2018.08.003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2620916","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}

{"title":"Inelastic electron tunneling spectroscopy by STM of phonons at solid surfaces and interfaces","authors":"Emi Minamitani ,&nbsp;Noriaki Takagi ,&nbsp;Ryuichi Arafune ,&nbsp;Thomas Frederiksen ,&nbsp;Tadahiro Komeda ,&nbsp;Hiromu Ueba ,&nbsp;Satoshi Watanabe","doi":"10.1016/j.progsurf.2018.09.002","DOIUrl":"https://doi.org/10.1016/j.progsurf.2018.09.002","url":null,"abstract":"<div><p><span>Inelastic electron tunneling<span><span> spectroscopy (IETS) combined with scanning tunneling microscopy<span><span> (STM) allows the acquisition of vibrational signals at surfaces. In STM-IETS, a tunneling electron may excite a vibration, and opens an inelastic channel in parallel with the elastic one, giving rise to a change in conductivity of the STM junction. Until recently, the application of STM-IETS was limited to the localized vibrations of single atoms and molecules adsorbed on surfaces. The theory of the STM-IETS spectrum in such cases has been established. For the collective lattice dynamics, i.e., </span>phonons, however, features of STM-IETS spectrum have not been understood well, though in principle STM-IETS should also be capable of detecting phonons. In this review, we present STM-IETS investigations for surface and interface phonons and provide a theoretical analysis. We take surface phonons on Cu(1 1 0) and interfacial phonons relevant to graphene on SiC substrate as illustrative examples. In the former, we provide a theoretical formalism about the inelastic phonon excitations by tunneling electrons based on the </span></span>nonequilibrium Green’s function (NEGF) technique applied to a model Hamiltonian constructed in momentum space for both electrons and phonons. In the latter case, we discuss the experimentally observed spatial dependence of the STM-IETS spectrum and link it to local excitations of interfacial phonons based on </span></span><em>ab-initio</em> STM-IETS simulation.</p></div>","PeriodicalId":416,"journal":{"name":"Progress in Surface Science","volume":"93 4","pages":"Pages 131-145"},"PeriodicalIF":6.4,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.progsurf.2018.09.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2415678","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}