铱
催化作用
析氧
氧气
兴奋剂
金红石
吸附
金属
无机化学
化学工程
化学
材料科学
光电子学
物理化学
有机化学
工程类
电化学
电极
作者
Xindi Han,Lu‐E Shi,Hui Chen,Xiaoxin Zou
摘要
The oxygen evolution reaction (OER) over a family of metal-doped rutile IrO2 catalysts is theoretically investigated by controlling the species and position of doped elements. The subsurface substitution doping is demonstrated to efficiently regulate the eg-filling of surface iridium sites and lower the adsorption strength of oxygen intermediates, improving the catalytic activity for the OER. Finally, based on screening, subsurface Cu- and Li-doped IrO2 models stand near the top of the volcano plot and display high levels of structural stability toward acidic OER.
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