DFT study on a fluorine-functionalized nitrogen- and boron-doped triangulene as an electrocatalyst for the oxygen reduction reaction

Developing catalyst materials alternative to platinum (Pt) for proton exchange membrane fuel cells (PEMFCs) is a necessary ongoing research direction. In this work, we used metal-free catalysts namely, fluorine (F)-functionalized nitrogen (N) and boron (B)-doped triangulene (C22H12), as electrocatalysts to enhance the oxygen reduction reaction (ORR) as an alternative to expensive Pt catalysts. The minimum energy barrier of the most favorable pathway for the initial step (*O-2 adsorption) is 0.31 eV and the *OOH and *OH intermediate steps are 0.29 and 0.06 eV, respectively. The free energy (Delta G) values are highly exothermic and energetically favorable. The F-functionalized N-doped triangulene (F-N-tri) has the highest stability and excellent catalytic activity in comparison to F-functionalized B-doped triangulene (F-B-tri). The minimum overpotential of F-N-tri is 1.16 V which demonstrates superior catalytic activity and hence can be utilized for PEMFC applications.

Automated summary

Developing alternative catalyst materials to platinum for proton exchange membrane fuel cells is a necessary research direction. In this work, metal-free catalysts fluorine-functionalized nitrogen and boron-doped triangulene were used to enhance the oxygen reduction reaction as alternatives to expensive platinum catalysts. The F-functionalized N-doped triangulene showed the highest stability and excellent catalytic activity, making it suitable for PEMFC applications.