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 an...
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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.
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 ...
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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.
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