TY - JOUR
T1 - Electronic Structure of a Polybenzimidazole-Wrapped Single-Wall Carbon Nanotube
AU - Ghuman, Kulbir K.
AU - Fujigaya, Tsuyohiko
N1 - Funding Information:
This work was supported in part by the International Institute for Carbon Neutral Energy Research (WPI-I2CNER) sponsored by the World Premier International Research Center Initiative (WPI) and the Nanotechnology Platform Project (Molecules and Materials Synthesis) from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan. The computations were performed by using Computational Science Research Center, Okazaki, Japan and the HPC supercomputers at International Institute for Carbon Neutral Energy Research (I2CNER) Kyushu University, Japan.
Funding Information:
This work was supported in part by the International Institute for Carbon Neutral Energy Research (WPI-I2CNER) sponsored by the World Premier International Research Center Initiative (WPI) and the Nanotechnology Platform Project (Molecules and Materials Synthesis) from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan. The computations were performed by using Computational Science Research Center, Okazaki, Japan and the HPC supercomputers at International Institute for Carbon Neutral Energy Research (I2CNER), Kyushu University, Japan. The authors thank Prof. Aleksandar Staykov for fruitful discussions.
Publisher Copyright:
© 2018 American Chemical Society.
PY - 2018/7/19
Y1 - 2018/7/19
N2 - Polymer wrapping on a carbon nanotube (CNT) surface by polybenzimidazoles (PBIs) allows us to immobilize platinum nanoparticles on pristine CNTs and to use it as the electrocatalyst of polymer electrolyte membrane fuel cells (PEMFCs), thereby improving the durability of PEMFCs. In this work, for the first time, we present the fundamental insights into the electronic structure and the interaction present in the single-wall CNT (SWCNT) and PBI composite through comprehensive theoretical study supported by experiments. Our analyses predict that PBI possesses stable helical wrapping around SWCNT because of the strong noncovalent π-π interaction between them, in which PBI participates more than SWCNTs. It is also found that the functionalization of SWCNTs by PBI is independent of the SWCNT chiralities and that the functionalization does not affect the intrinsic properties of SWCNTs, making the SWCNT/PBI-based membrane electrode assembly a good candidate for high-performance PEMFCs.
AB - Polymer wrapping on a carbon nanotube (CNT) surface by polybenzimidazoles (PBIs) allows us to immobilize platinum nanoparticles on pristine CNTs and to use it as the electrocatalyst of polymer electrolyte membrane fuel cells (PEMFCs), thereby improving the durability of PEMFCs. In this work, for the first time, we present the fundamental insights into the electronic structure and the interaction present in the single-wall CNT (SWCNT) and PBI composite through comprehensive theoretical study supported by experiments. Our analyses predict that PBI possesses stable helical wrapping around SWCNT because of the strong noncovalent π-π interaction between them, in which PBI participates more than SWCNTs. It is also found that the functionalization of SWCNTs by PBI is independent of the SWCNT chiralities and that the functionalization does not affect the intrinsic properties of SWCNTs, making the SWCNT/PBI-based membrane electrode assembly a good candidate for high-performance PEMFCs.
UR - http://www.scopus.com/inward/record.url?scp=85049327532&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85049327532&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.8b00247
DO - 10.1021/acs.jpcc.8b00247
M3 - Article
AN - SCOPUS:85049327532
VL - 122
SP - 15979
EP - 15985
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 28
ER -