The role of the acidic/basic character of oxygen functional groups in carbon nanotube structures towards Oxygen Reduction Reaction (ORR) is revealed, combining experimental data with computational calculations.
To achieve this goal, pristine carbon nanotubes were previously oxidized with a HNO3 solution in order to create a large amount of acid and basic oxygen surface groups. Tuning the surface chemistry of the carbon nanotubes was subsequently performed by thermal treatments at different temperatures, removing selectively some of the oxygen functional group. The relationship between the experimental surface chemistry data, the electrocatalytic ORR measurements combined with the structural parameters and the corresponding electronic density maps of the [electrocatalyst + O2] system obtained by computational calculations was explored, paving the way to a more efficient and sustainable molecular design of metal-free electrocatalysts for fuel cell technologies.
Ref. Completa da Comunicação: I.M. Rocha, O.S.G.P. Soares, J.L. Figueiredo, C. Freire, M.F.R. Pereira, “Oxidized carbon nanotubes towards Oxygen Reduction Reaction: an analysis of the O2 adsorption on active sites”, 13th European Congress on Catalysis (Europacat 2017), Florence (Italy), 27-31 August 2017.