Superoxide Decay Pathways in Oxygen Reduction Reaction on Carbon‐Based Catalysts Evidenced by Theoretical Calculations. Issue 6 (11th February 2019)

• Record Type: Journal Article
• Authors: Li, Yuhang; Qiao, Zhiwei; Cao, Yonghai; Wang, Hongjuan; Liang, Hong; Yu, Hao; Peng, Feng
• Is Part Of: ChemSusChem. Volume 12:Issue 6(2019)
• Page Start: 1133
• Page End: 1138
• Publication Date: 2019-02-11
• Subjects: carbon -- density functional theory -- electrocatalysis -- energy conversion -- superoxides; Green chemistry -- Periodicals; Sustainable engineering -- Periodicals; Chemistry -- Periodicals; Chemical engineering -- Periodicals; 660
• DOI: 10.1002/cssc.201802601
• Languages: English
• ISSNs: 1864-5631

Abstract

Abstract: Superoxide decay behavior is evaluated by contrastive potential energy surface analyses from theoretical calculations. The presence of carbon surfaces enhances the superoxide decay through disproportionation instead of electroreduction, which is a non‐electrochemical reaction that impedes the increase in energy efficiency for relevant energy conversion applications. Nitrogen doping of carbon effectively retards the disproportionation by influencing the oxygen stretching vibration and changing the proton‐coupled electron transfer trend. Abstract : OK with O2 − decay : Superoxide decay is evaluated by contrastive potential energy surface analyses from theoretical calculations. Carbon surfaces enhance superoxide decay by disproportionation instead of electroreduction, which impedes application for energy conversion. Compared to pure carbon, nitrogen doping retards superoxide disproportionation, promoting energy conversion efficiency.