Cover Feature: Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis (ChemSusChem 22/2017),ChemSusChem

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Cover Feature: Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis (ChemSusChem 22/2017)
ChemSusChem ( IF 7.5 ) Pub Date : 2017-11-14 , DOI: 10.1002/cssc.201702128
Rong-Zhen Liao ₁ , Per E. M. Siegbahn ₂

Affiliation

The Cover Feature shows transition‐metal‐catalyzed oxygen evolution by water oxidation with the liberation of protons and electrons. Density functional calculations can be used to elucidate the catalytic mechanism, calculate pK_as and redox potentials, and construct full energy diagram for the whole catalytic cycle. More information can be found in the Review by Liao and Siegbahn on page 4236 in Issue 22, 2017 (DOI: 10.1002/cssc.201701374).

中文翻译：

封面文章：均相水氧化催化的量子化学建模（ChemSusChem 22/2017）

封面特征显示了水氧化与质子和电子的释放而产生的过渡金属催化的氧气逸出。密度泛函计算可用于阐明催化机理，计算p K _a s和氧化还原电势，并构建整个催化循环的全能图。可以在2017年第22期的Liao和Siegbahn的评论第4236页上找到更多信息（DOI：10.1002 / cssc.201701374）。

更新日期：2017-11-14

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