Unfolding BOB Bonds for an Enhanced ORR Performance in ABO3‐Type Perovskites

• DOI: 10.1002/smll.201803513
• Publication Date: 2018-11-14T15:26:41Z
• Authors: Yu Sun; Zhongyuan Liu; Wei Zhang; Xuefeng Chu; Yingge Cong; Keke Huang; Shouhua Feng
• Keywords: 02 engineering and technology; 0210 nano-technology

Identifying the relationship between catalytic performance and material structure is crucial to establish design principle for highly active catalysts. Deficiency in BO bond covalency induced by lattice distortion severely restricts oxygen reduction reaction (ORR) ABO3 -type perovskite oxides. Herein, a rearrangement of hybridization mode used tune overlap electron cloud B 3d O 2p through A-stie doping with larger radius ions. The strengthened BOB angle recovered from intrinsic structural distortion. As result, adsorption process O2 on oxide surface can be promoted via shifting O-2p band center toward Fermi Level. Simultaneously, spin electrons Mn orbit become more parallel. It will lead high electrical conductivity enhanced double exchange thereof mitigate ORR efficiency loss. Further density functional theory calculation reveals that flat [BO2 ] plane make contribution charge transfer adsorbed (mediated ions). Through such exploration effect crystal electronic state oxides, novel insight into catalysts offered.