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首页> 外文期刊>Catalysis science & technology >Breaking the scaling relationship of ORR on carbon-based single-atom catalysts through building a local collaborative structure
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Breaking the scaling relationship of ORR on carbon-based single-atom catalysts through building a local collaborative structure

机译：打破奥尔的比例关系单原子催化剂通过碳基建立一个当地合作结构

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摘要

The structure of M-N-4, in which one metal atom is anchored by 4 N atoms, is the main active structure of N-doped carbon-based single-atom catalysts (SACs). However, we still lack efficient strategies for improving their activity. In this DFT study, M-N-4 is doped with phosphorus or sulfur, which can be realized in many experiments by the addition of a P/S source. Previous studies simply attributed the improved activity of the metal site to the electronic effect of non-metal doping using the d-band center theory, which is inaccurate for understanding the ORR performance in the P/S-doped M-N-4. We found that the strong interactions between P/S and O cause the doping site to be occupied by adsorbed O atoms, whose effects on the ORR process have been ignored for a long time. The local collaborative structure further stabilizes OOH*/OH* and weakens on metal sites by hydrogen bond and repulsive interactions, for which the scaling relationship of ORR could be broken. In our P/S-doped models, the onset potentials of ORR in the 4e(-) mechanism on M-1-N-4 (M-1 = Co, Ni, Cu, Rh, Ir, and Pt) and those in the 2e(-) mechanism on M-2-N-4 (M-2 = Ni, Cu, Pd, Ag, Pt, and Au) has increased.
机译：M-N-4的结构,一个金属原子由4 N原子,是主要的活动n型碳基单原子的结构催化剂(囊)。有效的策略来改善他们活动。磷和硫,可以实现许多实验的P / S来源。先前的研究仅仅将改善活动的金属网站的电子使用d带非金属掺杂效应中心理论,这是不准确的理解或者表现P / S-doped M-N-4。P / S和O之间的相互作用导致兴奋剂网站被吸附O原子占据的影响或者过程被忽视了很长一段时间。进一步稳定哦* /哦*,削弱金属网站通过氢键和排斥交互,的比例关系或者可能被打破。爆发潜力的奥尔4 e (-)机制M-1-N-4 (m - 1 =公司、镍、铜、Rh,红外光谱、和Pt)和2 e(-)的机制M-2-N-4 (M-2 = Ni、Cu, Pd, Ag, Pt和Au)了增加了。

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