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Structural Screening and Design of Platinum Nanosamples for Oxygen Reduction

机译：氧化铂纳米氧化氧氧化氧氧化物的结构筛选与设计

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摘要

Nanocatalyst-by-design promises to empower the next generation of electrodes for energy devices. However, current numerical methods consider individual and often geometrical closed-shell nanoparticles, neglecting how the coexistence of several and structurally diverse isomers in a sample affect the activity of the latter. Here, we present a multiscale numerical approach to calculate, in a fast and high-throughput fashion, the current density and mass activity of individual isomers, as well as predict the activity of morphologically diverse but size-selected samples. We propose specific design rules of platinum nanosamples for the electrochemical reduction of molecular oxygen, identifying the size range up to 5.5 nm as the one where isomerization of individual nanoparticles and the morphological composition of the sample cannot be neglected. We confirm a peak of the activity of defected and concave polyhedra at 2-3 nm while spherical but amorphous isomers become the most active in the range of 3-5 nm, with an astonishing mass activity of 2.7 A/mg. We provide a possible explanation to rationalize the discrepancies in the measured mass activity of size-selected samples, in terms of the different distributions of Pt isomers in each specimen.
机译：南催化剂的逐个设计有望使能量装置的下一代电极赋予。然而，目前的数值方法考虑个体和通常几何闭合壳纳米颗粒，忽略了样品中几种和结构上不同的异构体的共存方式影响后者的活性。在这里，我们提出了一种多尺度数值方法来计算，以快速和高通量的方式，单个异构体的电流密度和质量活性，以及​​预测形态学多样化但尺寸选择样品的活性。我们提出了针对分子氧的电化学减少的铂纳米纸的特定设计规则，将尺寸范围鉴定为5.5nm，作为单个纳米颗粒的异构化和样品的形态学组成不能被忽略。我们在2-3nm处确认缺陷和凹形多面体活动的峰值，而球形但无定形异构体在3-5nm的范围内最活跃，令人惊讶的质量活性为2.7a / mg。我们提供了一种可能的解释，以在每个样本中的Pt异构体的不同分布方面将测量的样本的质量活性的差异定义。

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