轨道能级差
离解(化学)
化学
从头算
密度泛函理论
催化作用
键离解能
分子轨道
计算化学
吸附
金属
电子结构
物理化学
光化学
分子
有机化学
作者
Muneyuki Tsuda,Eben Sy Dy,Hideaki Kasai
摘要
We investigate O2 interaction with various metalloporphyrins (MnP, FeP, CoP, and NiP) using ab initio calculations based on density-functional theory. We discuss the trends in the activation barriers for the O–O bond cleavage in relation to the geometric, vibrational, electronic, and energetic properties of the systems. Whether the lowest unoccupied molecular orbital–highest occupied molecular orbital (LUMO–HOMO) levels of the metalloporphyrins involve the corresponding metal centers depends on the d orbital occupancies of the metals. We found that activation barriers for the O2 dissociation can be mainly determined from the LUMO–HOMO characters of the metalloporphyrins, and consequently the FeP is the best catalyst with respect to the O2 interaction from adsorption to dissociation.
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