It is known that the main-group metals and their related materials show poor catalytic activity due to a broadened single resonance derived from the interaction of valence orbitals of adsorbates with the broad sp-band of main-group metals. However, Mg cofactors existing in enzymes are extremely active in biochemical reactions. Our density function theory calculations reveal that the catalytic activity of the main-group metals (Mg, Al and Ca) in oxygen reduction reaction is severely hampered by the tight-bonding of active centers with hydroxyl group intermediate, while the Mg atom coordinated to two nitrogen atoms has the near-optimal adsorption strength with intermediate oxygen species by the rise of p-band center position compared to other coordination environments. We experimentally demonstrate that the atomically dispersed Mg cofactors incorporated within graphene framework exhibits a strikingly high half-wave potential of 910 mV in alkaline media, turning a s/p-band metal into a highly active electrocatalyst.

中文翻译：

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将主族元素镁转变为用于氧还原反应的高活性电催化剂。

众所周知，主族金属及其相关材料的催化活性差，这是由于从被吸附物的价态轨道与主族金属的宽sp带相互作用产生的单个共振变宽了。但是，存在于酶中的Mg辅助因子在生化反应中极为活跃。我们的密度泛函理论计算表明，活性中心与羟基中间体的紧密键合严重阻碍了主族金属（Mg，Al和Ca）在氧还原反应中的催化活性，而Mg原子配位为两个与其他配位环境相比，通过p带中心位置的升高，氮原子对中等氧物种的吸附强度接近最佳。