N-piperidinyl substituted trioxotriangulene as an efficient catalyst for oxygen reduction reaction in fuel cell application-a DFT study

We have constructed N-piperidinyl-substituted trioxotriangulene (TOT) surface as the catalyst for both the oxygen reduction reaction (ORR) pathways, i.e., 2e(-) and 4e(-). Density functional theory (DFT) is used to study the 2e(-) and 4e(-) ORR at two active sites, the O site (oxygen) and N site (nitrogen) in the N-piperidinyl-substituted TOT surface. Reactants and intermediates adsorbate are chemisorbed while the product is physisorbed. The free energy values demonstrate that the O site favors strong catalysis for 2e(-) and 4e(-) pathways. In the 4e(-) reduction pathway, associative mechanism is exothermic and highly feasible. The overpotential values are low at 0.88 V for the O-active site in the associative mechanism in the 4e(-) pathway. All the results identify the new catalyst, N-pipeTOT surface a potential subject of study for fuel cell applications.

Automated summary

In this study, a N-piperidinyl-substituted trioxotriangulene (TOT) surface was constructed as a catalyst for both 2e(-) and 4e(-) pathways of the oxygen reduction reaction (ORR). Density functional theory (DFT) was used to investigate the ORR at two active sites, the O site (oxygen) and N site (nitrogen) on the N-piperidinyl-substituted TOT surface. Reactants and intermediates adsorbate chemisorb, while the product physisorbs. The results showed that the O site exhibits strong catalysis for both 2e(-) and 4e(-) pathways, and the associative mechanism in the 4e(-) pathway has low overpotential at the O-active site. These findings suggest that the N-pipeTOT surface is a potential catalyst for fuel cell applications.