Herein, we present an exhaustive computational investigation on substitutionally doped Co-based POMs featuring distinct transition metals (M = Cr, Mn, Fe, Ru, Ni) and heteroatoms (X = P, Si, Al). Enabled by establishing linear scaling relationships and leveraging the electronic effects induced by the heteroatom, potential earth-abundant POMs for OER are efficiently screened. Among all interrogated catalysts, we identify a Cr-based POM as a promising experimental lead with a predicted overpotential of only 310 mV.

中文翻译：

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低成本多金属氧酸盐用于放氧反应的基础知识和合理设计

在本文中，我们对以独特的过渡金属（M = Cr，Mn，Fe，Ru，Ni）和杂原子（X = P，Si，Al）为特征的取代掺杂的Co基POM进行了详尽的计算研究。通过建立线性比例关系并利用杂原子引发的电子效应，可以有效地筛选OER的潜在地球富集POM。在所有被询问的催化剂中，我们确定基于Cr的POM是有希望的实验先导，预测的超电势仅为310 mV。