Density-functional theory of O2physical adsorption on sp 3 and sp3 hybridized nitrogen-doped CNT surfaces for fuel cell electrode

Wong Wai Yin, Wan Ramli Wan Daud, Abu Bakar Mohamad, Abdul Amir H. Kadhum, Kee Shyuan Loh, Edy Herianto

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

Catalysis is the major process involved in fuel cell technology to generate electricity which is known renewable. Generally, fuel cell electrodes utilize platinum supported carbon to catalyze the reactions at both cathode and anode. However, cheaper substitution materials such as nitrogen-doped carbon catalyst have attracted greater attention in recent year due to its significant catalytic activity at cathode in fuel cell. Nitrogen-doped CNT (N-CNT) is believed to allow oxygen reduction reaction (ORR) at cathode to take place which play a role as n-type dopant for electrical conductivity. The objective of this paper is to understand the mechanism of oxygen adsorption on N-CNT using the density-functional theory (DFT). N-CNT with two configurations involve sp 2 and sp3 hybridized nitrogen are studied and compared in order to find the most thermodynamically stable N-CNT for sustainable ORR activity in fuel cell. The structural stability is studied through the binding energies of each configurations and the metallic behavior is examined through the energy gaps from the HOMO-LUMO studies. Finally, the adsorption energies and deformation energies of oxygen on N-CNT is discussed. Results revealed that sp3 hybridized N-CNT gives the most stable structure with compatible oxygen adsorption ability.

Original languageEnglish
Title of host publicationAdvanced Materials Research
Pages17-22
Number of pages6
Volume233-235
DOIs
Publication statusPublished - 2011
Event2011 International Conference on Chemical Engineering and Advanced Materials, CEAM 2011 - Changsha
Duration: 28 May 201130 May 2011

Publication series

NameAdvanced Materials Research
Volume233-235
ISSN (Print)10226680

Other

Other2011 International Conference on Chemical Engineering and Advanced Materials, CEAM 2011
CityChangsha
Period28/5/1130/5/11

Fingerprint

Density functional theory
Fuel cells
Nitrogen
Adsorption
Electrodes
Oxygen
Cathodes
Carbon
Binding energy
Catalysis
Platinum
Catalyst activity
Anodes
Energy gap
Substitution reactions
Electricity
Doping (additives)
Catalysts

Keywords

  • Density Functional Theory
  • Nitrogen-doped CNT
  • Oxygen adsorption
  • PEMFC

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Yin, W. W., Wan Daud, W. R., Mohamad, A. B., Kadhum, A. A. H., Loh, K. S., & Herianto, E. (2011). Density-functional theory of O2physical adsorption on sp 3 and sp3 hybridized nitrogen-doped CNT surfaces for fuel cell electrode. In Advanced Materials Research (Vol. 233-235, pp. 17-22). (Advanced Materials Research; Vol. 233-235). https://doi.org/10.4028/www.scientific.net/AMR.233-235.17

Density-functional theory of O2physical adsorption on sp 3 and sp3 hybridized nitrogen-doped CNT surfaces for fuel cell electrode. / Yin, Wong Wai; Wan Daud, Wan Ramli; Mohamad, Abu Bakar; Kadhum, Abdul Amir H.; Loh, Kee Shyuan; Herianto, Edy.

Advanced Materials Research. Vol. 233-235 2011. p. 17-22 (Advanced Materials Research; Vol. 233-235).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Yin, WW, Wan Daud, WR, Mohamad, AB, Kadhum, AAH, Loh, KS & Herianto, E 2011, Density-functional theory of O2physical adsorption on sp 3 and sp3 hybridized nitrogen-doped CNT surfaces for fuel cell electrode. in Advanced Materials Research. vol. 233-235, Advanced Materials Research, vol. 233-235, pp. 17-22, 2011 International Conference on Chemical Engineering and Advanced Materials, CEAM 2011, Changsha, 28/5/11. https://doi.org/10.4028/www.scientific.net/AMR.233-235.17
Yin, Wong Wai ; Wan Daud, Wan Ramli ; Mohamad, Abu Bakar ; Kadhum, Abdul Amir H. ; Loh, Kee Shyuan ; Herianto, Edy. / Density-functional theory of O2physical adsorption on sp 3 and sp3 hybridized nitrogen-doped CNT surfaces for fuel cell electrode. Advanced Materials Research. Vol. 233-235 2011. pp. 17-22 (Advanced Materials Research).
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