Density-Functional Theory of O2 Physical Adsorption on sp3 and sp2 Hybridized Nitrogen-Doped CNT Surfaces for Fuel Cell Electrode
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 sp2 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.
Zhong Cao, Lixian Sun, Xueqiang Cao, Yinghe He
W. W. Yin et al., "Density-Functional Theory of O2 Physical Adsorption on sp3 and sp2 Hybridized Nitrogen-Doped CNT Surfaces for Fuel Cell Electrode", Advanced Materials Research, Vols. 233-235, pp. 17-22, 2011