TY - JOUR
T1 - Metal-phthalocyanine functionalized carbon nanotubes as catalyst for the oxygen reduction reaction
T2 - A theoretical study
AU - Orellana, Walter
N1 - Funding Information:
This work was supported by FONDECYT under Grant No. 1090489 .
PY - 2012/7/10
Y1 - 2012/7/10
N2 - The covalent functionalization of metallic single-walled carbon nanotubes (CNTs) with transition metal phthalocyanines (MPc, with M = Mn, Fe and Co) are addressed by density functional calculations. The CNT-MPc catalytic activity toward the oxygen reduction reaction (ORR) is investigated through the O 2 stretching frequency adsorbed on the phthalocyanine metal center. We find better reduction abilities when the CNT functionalization occurs through sp2-like bonds. Multiple stable-spin states for the M-O 2 adduct are also found for M = Mn and Fe, suggesting higher ORR rates. The CNT-MPc complexes show metallic characteristics, suggesting favorable conditions to work as ORR cathode catalysts in fuel cells.
AB - The covalent functionalization of metallic single-walled carbon nanotubes (CNTs) with transition metal phthalocyanines (MPc, with M = Mn, Fe and Co) are addressed by density functional calculations. The CNT-MPc catalytic activity toward the oxygen reduction reaction (ORR) is investigated through the O 2 stretching frequency adsorbed on the phthalocyanine metal center. We find better reduction abilities when the CNT functionalization occurs through sp2-like bonds. Multiple stable-spin states for the M-O 2 adduct are also found for M = Mn and Fe, suggesting higher ORR rates. The CNT-MPc complexes show metallic characteristics, suggesting favorable conditions to work as ORR cathode catalysts in fuel cells.
UR - http://www.scopus.com/inward/record.url?scp=84862837012&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2012.05.048
DO - 10.1016/j.cplett.2012.05.048
M3 - Article
AN - SCOPUS:84862837012
SN - 0009-2614
VL - 541
SP - 81
EP - 84
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -