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Common workflows for computing material properties using different quantum engines

npj Computational Materials 2021年第1期7卷 1202-1213页

作者： Sebastiaan P.Huber Emanuele Bosoni Marnik Bercx Jens Bröder Augustin Degomme vladimir Dikan Kristjan Eimre Espen Flage-Larsen Alberto Garcia Luigi Genovese Dominik Gresch Conrad Johnston Guido Petretto Samuel Poncé Gian-Marco Rignanese Christopher J.Sewell Berend Smit vasily Tseplyaev Martin Uhrin Daniel Wortmann aliaksandr v.yakutovich Austin Zadoks Pezhman Zarabadi-Poor Bonan Zhu Nicola Marzari Giovanni Pizzi Theory and Simulation of Materials(THEOS)and National Centre for Computational Design and Discovery of Novel Materials(MARvEL) École Polytechnique Fédérale de LausanneLausanneSwitzerland Institut de Ciència de Materials de Barcelona ICMAB-CSICBellaterraSpain Peter Grünberg Institut and Institute for Advanced Simulation Forschungszentrum JülichJülichGermany Department of Physics RWTH Aachen UniversityAachenGermany CEA IRIG-MEM-L_SimUniv.Grenoble-AlpesGrenobleFrance Nanotech@surfaces Laboratory Swiss Federal Laboratories for Materials Science and Technology(Empa)DübendorfSwitzerland SINTEF Industry Materials PhysicsOsloNorway Department of Physics University of OsloOsloNorway Microsoft Station Q University of CaliforniaSanta BarbaraCAUSA Atomistic Simulation Centre School of Mathematics and PhysicsQueen’s University BelfastBelfastUK UCLouvain Institut de la Matière Condensée et des Nanosciences(IMCN)Louvain-la-NeuveBelgium Laboratory of Molecular Simulation(LSMO) Institut des sciences et ingénierie chimiques(ISIC)École Polytechnique Fédérale de Lausanne(EPFL)ValaisSionSwitzerland Department of Chemistry Claverton DownUniversity of BathBathUK The Faraday Institution DidcotUK Department of Chemistry University College LondonLondonUK

The prediction of material properties based on density-functional theory has become routinely common,thanks,in part,to the steady increase in the number and robustness of available simulation *** plurality of codes and methods is both a boon and a *** providing great opportunities for cross-verification,these packages adopt different methods,algorithms,and paradigms,making it challenging to choose,master,and efficiently use *** demonstrate how developing common interfaces for workflows that automatically compute material properties greatly simplifies interoperability and *** introduce design rules for reusable,code-agnostic,workflow interfaces to compute well-defined material properties,which we implement for eleven quantum engines and use to compute various material *** implementation encodes carefully selected simulation parameters and workflow logic,making the implementer’s expertise of the quantum engine directly available to *** workflows are made available as open-source and full reproducibility of the workflows is guaranteed through the use of the AiiDA infrastructure.

关键词： quantum routine material

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Electrochemical top-down synthesis of C-supported Pt nanoparticles with controllable shape and size:Mechanistic insights and application

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Nano Research 2021年第8期14卷 2762-2769页

作者： Batyr Garlyyev Sebastian Watzele Johannes Fichtner Jan Michalicka Alexander Schokel Anatoliy Senyshyn Andrea Perego Dingjie Pan Hany A.El-Sayed Jan M.Macak Plamen Atanassov Iryna v.Zenyuk aliaksandr S.Bandarenka Physics of Energy Conversion and Storage Technical University of MunichJames Franck Strafle 185748 Garching Germany Central European Institute of Technology Brno University of TechnologyPurkynova 12361200 BrnoCzech Republic Deutsches Elektronen Synchrotron(DESY) Notkestr.8522607HamburgGermany Heinz Maier-Leibnitz-Zentrum(MLZ) Technische Universitat MiinchenLichtenbergstr.185748 Garching Germany Department of Chemical Engineering National Fuel Cell Research Center University of CaliforniaIrvine92697-2580 CaliforniaUSA Department of Material Science and Engineering University of CaliforniaIrvine92697-2580 CaliforniaUSA Chair of Technical Electrochemistry Technical University of MunichLichtenbergstrafie 485748 Garching Germany

In this work,we demonstrate the power of a simple top-down electrochemical erosion approach to obtain Pt nanoparticle with controlled shapes and sizes(in the range from-2 to-10 nm).Carbon supported nanoparticles with narrow size distributions have been synthesized by applying an alternating voltage to macroscopic bulk platinum structures,such as disks or *** using any surfactants,the size and shape of the particles can be changed by adjusting simple parameters such as the applied potential,frequency and electrolyte *** instance,application of a sinusoidal AC voltage with lower frequencies results in cubic nanoparticles;whereas higher frequencies lead to predominantly spherical *** the other hand,the amplitude of the,sinusoidal signal was found to affect the particle size;the lower the amplitude of the applied AC signal,the smaller the resulting particle ***/C catalysts prepared by this approach showed 0.76 A/mg mass activity towards the oxygen reduction reaction which is-2 times higher than the state-of-the-art commercial Pt/C catalyst(0.42 A/mg)from *** addition to this,we discussed the mechanistic insights about the nanoparticle formation pathways.

关键词： electrochemical synthesis platinum nanoparticles oxygen reduction reaction

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