Pathways between superoxide and peroxide species on small La-O clusters》.pdfVIP

Chinese Journal of Catalysis 34 (2013) 2130–2137  a v a i l a b l e  a t  w w w . s c i e n c e d i r e c t . c o m   j o u r n a l  h o m e p a g e :  w w w . e l s e v i e r . c o m / l o c a t e / c h n j c Article (Dedicated to Professor Yi Chen on the occasion of his 80th birthday)  Pathways between superoxide and peroxide species on small La‐O clusters Wensheng Xia*, Da Zhang, Weizheng Weng, Huilin Wan # State Key Laboratory of Physical Chemistry of Solid State Surfaces, National Engineering Laboratory for Green Chemical Productions of Alcohols ‐Ethers‐Esters, Fujian Province Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian, China   A R T I C L E I N F O A B S T R A C T Article history: Density functional theory calculations were used to investigate the connection between superoxide Received 4 July 2013 and peroxide species on La‐O clusters. In the singlet state, a superoxide species can transition into a Accepted 26 August 2013 peroxide species by moving through a substantial energy barrier via a series of ozonides. In the Published 20 November 2013 triplet