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

• Published in: Ionics Vol. 29; no. 3; pp. 1115 - 1125
• Main Authors: Thiruppathiraja, Thangaraj, Lakshmipathi, Senthilkumar
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.03.2023; Springer Nature B.V
• Subjects: Adsorbates; Catalysis; Catalysts; Chemical reduction; Chemistry; Chemistry and Materials Science; Condensed Matter Physics; Density functional theory; Electrochemistry; Energy Storage; Energy value; Exothermic reactions; Free energy; Fuel cells; Nitrogen; Optical and Electronic Materials; Original Paper; Oxygen reduction reactions; Renewable and Green Energy; Substitutes; Density functional theory; Trioxotriangulene; N-Piperidinyl; Oxygen reduction reaction
• ISSN: 0947-7047; 1862-0760
• DOI: 10.1007/s11581-022-04860-5

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.