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Towards the FAIRification of Scanning Tunneling Microscopy Images

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Data Intelligence 2023年第1期5卷 27-42页

作者： Tommaso Rodani Elda Osmenaj Alberto Cazzaniga Mirco Panighel Cristina Africh Stefano Cozzini AREAScience Park Padriciano9934149TriesteItaly cnr-1OM Consiglio Nazionale delle Ricerche-Istituto Officina dei MaterialiS.S.14Km 163.5Basovizza34149TriesteItaly

In this paper,we describe the data management practices and services developed for making FAIR compliant a scientific archive of Scanning Tunneling Microscopy(STM)images.As a first step,we extracted the instrument metadata of each image of the dataset to create a structured database.We then enriched these metadata with information on the structure and composition of the surface by means of a pipeline that leverages human annotation,machine learning techniques,and instrument metadata filtering.To visually explore both images and metadata,as well as to improve the accessibility and usability of the dataset,we developed"STM explorer"as a web service integrated within the Trieste Advanced Data services(TriDAS)website.On top of these data services and tools,we propose an implementation of the W3C PROV standard to describe provenance metadata of STM images.

关键词： Provenance STM images data management FAIR metadata for nanoscience W3C PROV

Temperature-and vacancy-concentration-dependence of heat transport in Li_(3)ClO from multi-method numerical simulations

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npj Computational Materials 2022年第1期8卷 197-205页

作者： Paolo Pegolo Stefano Baroni Federico Grasselli SISSA—Scuola Internazionale Superiore di Studi Avanzati 34136TriesteItaly cnr-istituto officina dei materiali SISSA34136TriesteItaly COSMO—Laboratory of Computational Science and Modelling IMXÉcole Polytechnique Fédérale de Lausanne1015LausanneSwitzerland

Despite governing heat management in any realistic device,the microscopic mechanisms of heat transport in all-solid-state electrolytes are poorly known:existing calculations,all based on simplistic semi-empirical models,are unreliable for superionic conductors and largely overestimate their thermal conductivity.In this work,we deploy a combination of state-of-the-art methods to calculate the thermal conductivity of a prototypical Li-ion conductor,the Li_(3)ClO antiperovskite.By leveraging ab initio,machine learning,and force-field descriptions of interatomic forces,we are able to reveal the massive role of anharmonic interactions and diffusive defects on the thermal conductivity and its temperature dependence,and to eventually embed their effects into a simple rationale which is likely applicable to a wide class of ionic conductors.

关键词： transport conductivity eventually

Inclusion of infrared dielectric screening in the GW method from polaron energies to charge mobilities

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npj Computational Materials 2022年第1期8卷 1300-1307页

作者： Paolo Umari Dipartimento di Fisica e Astronomia Universitàdi Padovavia Marzolo 8I-35131PadovaItaly cnr-IOM istituto officina dei materiali Consiglio Nazionale Delle RicercheArea Science ParkStrada Statale 14km 163.5I-34149TriesteItaly

We introduce in the many-body GW scheme the modulation of the screened Coulomb interaction W arising from the macroscopic dielectric response in the infrared.We derive expressions for the polaron binding energies,the renormalization of the effective masses and for the electron and hole relaxation times.Electron and hole mobilities are then obtained from the incorporation of appropriate scattering rules.Zinc-blende GaN and orthorhombic MAPbI3 are used as test beds finding fair agreement with results from rigorous electron-phonon coupling approaches.Although limited to polar phonons,our method has a negligible computational cost.

关键词： dielectric polaron negligible

Advances in probing single biomolecules: From DNA bases to glycans

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Interdisciplinary Materials 2023年第4期2卷 511-528页

作者： Baofei Hou Teng Zhang Huixia Yang Xu Han Liwei Liu Linfei Li Cesare Grazioli Xu Wu Nan Jiang Yeliang Wang MIIT Key Laboratory for Low-Dimensional Quantum Structure and Devices School of Integrated Circuits and ElectronicsBeijing Institute of TechnologyBeijingChina Department of Chemistry University of Illinois ChicagoChicagoIllinoisUSA IOM-cnr Istituto Officina dei MaterialiTriesteItaly

Imaging biomolecules in real space is crucial for gaining a comprehensive understanding of the properties and functions of biological systems at the most fundamental level.Among the various imaging techniques available for biomolecules and their assembled nanostructures,scanning probe microscopy(SPM)provides a powerful and nondestructive imaging option.SPM is unique in visualizing intrinsically disordered biomolecules at the nanometer scale(e.g.,glycans).This review highlights recent achievements in studying biomolecules using SPM technique,focusing on DNA bases,amino acids,proteins,and glycans.The atomic-level analysis of biomolecules made possible by SPM allows for a more accurate definition of the local structure–property relationship.High-resolution SPM imaging of single biomolecules offers a new way to study basic processes of life at the molecular level.

关键词： atomic-scale probing biomolecules scanning probe microscopy structure visualization

Low molecular weight alkane-fed solid oxide fuel cells for power and chemicals cogeneration

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Journal of Energy Chemistry 2023年第5期80卷 711-735,I0015页

作者： Ermete Antolini Scuola di Scienza dei materiali Cogoleto 16016GenovaItaly

This paper presents a review of low molecular weight alkane-fed solid oxide fuel cells(SOFCs),which,unlikely the conventional use of SOFCs for only power production,are utilized to cogenerate produce useful chemicals at the same time.The cogeneration processes in SOFC have been classified according to the different types of fuel.C_(2)and C_(3)alkenes and synthesis gas are the main cogenerated chemicals together with electricity.The chemicals and energy cogeneration in a fuel cell reactor seems to be an effective alternative to conventional reactors for only chemicals production and conventional fuel cells for only power production.Although,the use of SOFCs for chemicals and energy cogeneration has proved successful in the industrial setting,the development of new catalysts aimed at obtaining the desired chemicals together with the production of a high amount of energy,and optimizing SOFC operation conditions is still a challenge to enhance system performance and make commercial applications workable.

关键词： Solid oxide fuel cells Alkane Alkene Syngas Cogeneration

Hydrodynamic finite-size scaling of the thermal conductivity in glasses

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npj Computational Materials 2023年第1期9卷 696-706页

作者： Alfredo Fiorentino Paolo Pegolo Stefano Baroni SISSA—Scuola Internazionale Superiore di Studi Avanzati 34136 TriesteItaly cnr-IOM—istituto officina materiali SISSA Unit34136 TriesteItaly

In the past few years,the theory of thermal transport in amorphous solids has been substantially extended beyond the Allen-Feldman model.The resulting formulation,based on the Green-Kubo linear response or the Wigner-transport equation,bridges this model for glasses with the traditional Boltzmann kinetic approach for crystals.The computational effort required by these methods usually scales as the cube of the number of atoms,thus severely limiting the size range of computationally affordable glass models.Leveraging hydrodynamic arguments,we show how this issue can be overcome through a simple formula to extrapolate a reliable estimate of the bulk thermal conductivity of glasses from finite models of moderate size.We showcase our findings for realistic models of paradigmatic glassy materials.

关键词： glasses conductivity thermal

A Few Questions about Single-Atom Catalysts:When Modeling Helps

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Accounts of Materials Research 2022年第9期3卷 986-995页

作者： Giovanni Di Liberto Sergio Tosoni Luis A.Cipriano Gianfranco Pacchioni Dipartimento di Scienza dei materiali Universitàdi Milano-Bicocca20125 MilanoItaly

CONSPECTUS:Single-atom catalysis(SAC)is a fascinating and rapidly growing field in heterogeneous catalysis.In less than 20 years,this has become one of the most widely investigated subjects by the catalytic community for various good reasons:the ability to synthesize active catalysts using a minimum amount of precious metals,the expected higher selectivity of SACs compared to assemblies of nanoparticles of variable sizes,and the fact that SACs represent a bridge between homogeneous and heterogeneous catalysis.

关键词： catalysis catalysis sizes

Large thermal biasing of individual gated nanostructures

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Nano Research 2014年第4期7卷 579-587页

作者： Stefano Roddaro Daniele Ercolani Mian Akif Safeen Francesco Rossella Vincenzo Piazza Francesco Giazotto Lucia Sorba Fabio Beltram NEST Scuola Normale Superiore and Istituto Nanoscienze-CNR Piazza S. Silvestro 121-56127 Pisa Italy istituto officina dei materiali - cnr Basovizza S.S. 14 km 163.51-34149 Trieste Italy Center for Nanotechnology Innovation @NEST Istituto Italiano di Tecnologia Piazza San Silvestro 12 56127 Pisa Italy

We demonstrate very large and uniform temperature gradients up to about 1 K every 100 nm, in an architecture which is compatible with the field-effect control of the nanostructure under test. The temperature gradients demonstrated greatly exceed those typically obtainable with standard resistive heaters fabricated on top of the oxide layer. The nanoheating platform is demonstrated in the specific case of a short-nanowire device.

关键词：纳米结构偏压门控温度梯度电阻加热器场效应氧化层纳米线

Partial oxidation of methane over SiO2 supported Ni and NiCe catalysts

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Journal of Energy Chemistry 2020年第8期29卷 1-9,I0001页

作者： A.Emamdoust V.La Parola G.Pantaleo M.L.Testa S.Farjami Shayesteh A.M.Venezia Nanostructure Lab Department of PhysicsUniversity of GuilanRashtIran istituto per lo Studio dei materiali Nanostrutturati(ISMN-cnr) Via Ugo La Malfa 153PalermoItaly

Nickel and nickel-ceria catalysts supported on high surface area silica, with 6 wt% Ni and 20 wt% CeO2 were prepared by microwave assisted(co) precipitation method. The catalysts were investigated by XRD,TPR and XPS analyses and they were tested in partial oxidation of methane(CPO). The catalytic reaction was carried out at atmospheric pressure in a temperature range of 400–800℃ with a feed gas mixture containing methane and oxygen in a molecular ratio CH4/O2=2. The Ni catalyst exhibited 60% methane conversion with 60% selectivity to CO already at 500℃. On the contrary, the Ni–Ce catalyst was inert to CPO up to 700℃. Moreover, the former catalyst reproduced its activity at the descending temperatures maintaining a good stability at 600℃, over a reaction time of 80 h, whereas the latter one completely deactivated. Test of CH4 temperature programmed surface reaction(CH4-TPSR) revealed a higher methane activation temperature(> 100℃) for the Ni–Ce catalyst as compared to the Ni one. Noticeable improvement of the ceria containing catalyst occurred when the reaction test started at a temperature higher than the methane decomposition temperature. In this case, the sample achieved the same catalytic behavior of the Ni catalyst. As confirmed by XPS analyses, the distinct electronic state of the supported nickel was responsible for the differences in catalytic behavior.

关键词： Methane catalytic partial oxidation(CPO) Ni catalyst NiCe SiO2 supported catalysts