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首页> 外文期刊>Angewandte Chemie >Aligning Electronic and Protonic Energy Levels of Proton-Coupled Electron Transfer in Water Oxidation on Aqueous TiO2
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Aligning Electronic and Protonic Energy Levels of Proton-Coupled Electron Transfer in Water Oxidation on Aqueous TiO2

机译：TiO2水溶液中水氧化过程中质子耦合电子转移的电子能级和质子能级的对准

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摘要

The high overpotential in water oxidation on anodes is a limiting factor for the large-scale application of photo-electrochemical cells. To overcome this limitation, it is essential to understand the four proton-coupled electron transfer (PCET) steps in the reaction mechanism and their implications to the overpotential. Herein, a simple scheme to compute the energies of the PCET steps in water oxidation on the aqueous TiO2 surface using a hybrid density functional is described. An energy level diagram for fully decoupled electron- and proton-transfer reactions in which both electronic and protonic levels are placed on the same potential scale is also described. The level diagram helps to visualize the electronic and protonic components of the overpotential, and points out what are needed to improve. For TiO2, it is found that its catalytic activity is due to aligning the protonic energy levels in the PCET steps, while improving the activity requires also aligning the electronic levels.
机译：阳极上水氧化中的高过电势是光电化学电池大规模应用的限制因素。为克服此限制，必须了解反应机理中的四个质子耦合电子转移（PCET）步骤及其对超电势的影响。在此，描述了一种简单的方案，该方案使用混合密度泛函来计算水性TiO2表面上水氧化中PCET步骤的能量。还描述了完全解耦的电子和质子转移反应的能级图，其中电子能级和质子能级都位于相同的电位标度上。水平图有助于可视化超电势的电子和质子成分，并指出需要改进的地方。对于二氧化钛，发现其催化活性是由于在PCET步骤中调整了质子能级，而提高活性还需要调整电子级。

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