Bond-Energy-Integrated Descriptor for Oxygen Electrocatalysis of Transition Metal Oxides,The Journal of Physical Chemistry Letters

当前位置： X-MOL 学术 › J. Phys. Chem. Lett. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Bond-Energy-Integrated Descriptor for Oxygen Electrocatalysis of Transition Metal Oxides
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2018-06-05 00:00:00 , DOI: 10.1021/acs.jpclett.8b01493
Deyao Wu ₁ , Cunku Dong ₁ , Hongbing Zhan ₂ , Xi-Wen Du ₁

Affiliation

Unraveling a descriptor of catalytic reactivity is essential for fast screening catalysts for a given reaction. Transition metal (TM) compounds have been widely used for oxygen electrocatalysis. Nevertheless, there is a lack of an exact descriptor to predict their catalytic behavior so far. Herein, we propose that the bond-energy-integrated orbitalwise coordination number (

{\overset{̅}{CN}}^{sd}

), which takes into account both geometrical and electronic structures around the active site, can serve as a simple and accurate descriptor for catalysts consisting of TM oxides (TMOs) as well as avoid excessive computation burden. This descriptor exhibits a strong scaling relation with the activity in oxygen electrocatalysis, with a goodness of fit higher than those of the usual coordination number (cn), the generalized coordination number (

\overset{̅}{CN}

), and the orbitalwise coordination number (CN^α). Especially, the theoretical prediction made by the

{\overset{̅}{CN}}^{sd}

descriptor is very consistent with experimental results and universal for various TMOs (e.g., MnO_x and RuO₂), enabling the rational design of novel catalysts.

中文翻译：