%0 Journal Article
%A Shi, Le
%A Xu, Ao
%A Zhao, Tianshou
%D 2016
%T RuO2 Monolayer: A Promising Bifunctional
Catalytic Material for Nonaqueous Lithium–Oxygen Batteries
%U https://acs.figshare.com/articles/journal_contribution/RuO_sub_2_sub_Monolayer_A_Promising_Bifunctional_Catalytic_Material_for_Nonaqueous_Lithium_Oxygen_Batteries/3121315
%R 10.1021/acs.jpcc.6b00014.s001
%2 https://ndownloader.figshare.com/files/4855822
%K RuO 2 Monolayer
%K oxygen evolution reaction
%K RuO 2 monolayer exhibits
%K Computational results show
%K Promising Bifunctional Catalytic Material
%K oxygen reduction reaction
%K RuO 2 monolayer
%K OER
%K ORR
%K Li 2O
%K rutile RuO 2
%X Rutile
RuO2 has been widely regarded as an excellent
catalyst for the oxygen reduction reaction (ORR) and oxygen evolution
reaction (OER) in nonaqueous lithium–oxygen batteries and achieved
superior performance, but the catalytic activity of RuO2’s polymorph, RuO2 monolayer, has been less studied.
In this work, we study the catalytic activities of both rutile RuO2 and RuO2 monolayer for ORR and OER in the battery
using density functional theory method. Computational results show
that the RuO2 monolayer exhibits a higher catalytic activity
than the rutile RuO2 does. More interestingly, it is found
that during discharge a similar lattice structure between RuO2 monolayer and Li2O2 {0001} surface
can induce the formation of crystallized Li2O2 with the conductive {0001} surface exposed, whereas during charge
the RuO2 monolayer can attract the remaining Li2O2 to its surface spontaneously, thus maintaining the
solid–solid reaction interface. Our results suggest that the
RuO2 monolayer is a promising catalytic material for nonaqueous
lithium–oxygen batteries.
%I ACS Publications