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Title: Catalytic reaction on FeN4/C site of nitrogen functionalized carbon nanotubes as cathode catalyst for hydrogen fuel cells

First, we utilized first-principles spin-polarized density functional theory (DFT) calculations to study the electrocatalytic reaction steps on FeN4/C site of carbon nanotubes. O2 molecule can be adsorbed and partially reduced on FeN4/C site without any activation energy barrier. The partially reduced O2 further reacts with H+ and e- through a direct pathway (DPW) and form two water molecules without any activation energy barrier. Through an indirect pathway (IDPW), there is an activation energy barrier of ~ 0.15 eV for the formation of the first H2O molecule. Finally, the formation of the second H2O molecule through IDPW does not have any activation energy barrier.
Authors:
; ; ; ;
Publication Date:
OSTI Identifier:
1237933
DOE Contract Number:
AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Catalysis Communications; Journal Volume: 62; Journal Issue: C
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; 77 NANOSCIENCE AND NANOTECHNOLOGY ORR; catalyst; fuel cell