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

Journal Article · Sun Mar 01 00:00:00 EST 2015 · Catalysis Communications

DOI:https://doi.org/10.1016/j.catcom.2015.01.015· OSTI ID:1237933

Gao, Feng; Zhao, Guang-Lin; Wang, Zhou; Bagayoko, Diola; Liu, Di-Jia

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.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 1237933
• Journal Information: Catalysis Communications, Vol. 62, Issue C; ISSN 1566-7367
• Country of Publication: United States
• Language: English

Related Subjects

08 HYDROGEN
77 NANOSCIENCE AND NANOTECHNOLOGY
ORR
catalyst
fuel cell