Premium
Exploring the catalytic efficiency of X‐doped (X=B, N, P) graphene in oxygen reduction reaction: Influence of solvent and border effects
Author(s) -
AguilarGalindo Fernando,
Ocón Pilar,
Poyato José Manuel L.
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25579
Subject(s) - heteroatom , graphene , doping , catalysis , chemistry , adsorption , oxygen , chemical physics , dispersion (optics) , electron transfer , density functional theory , solvent , oxygen reduction reaction , materials science , nanotechnology , inorganic chemistry , computational chemistry , electrochemistry , organic chemistry , physics , optoelectronics , optics , ring (chemistry) , electrode
X doped graphene surfaces, where X is a heteroatom, are interesting for electrocatalytic applications in fuel cell because active sites are generated on the surface. In this work, a new large size surface is proposed to allow several heteroatoms to be located in positions far from the edge of the graphene sheet. Dispersion terms were introduced in the calculations which are crucial in adsorption processes. Natural charges are analyzed to determine the most active sites. A four‐electron transfer mechanism is assumed. The energies calculated for each step of the mechanism reveal that the P‐doped or the B‐doped surface are the ones that favors the oxygen reduction reaction the most, depending on the media.