Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 8(22), p. 4533-4543, 2020
DOI: 10.1039/c9cp05857e
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Understanding the electrochemistry of armchair graphene nanoribbons containing nitrogen and oxygen functional groups: DFT calculations
Journal article published in 2020 by
Florentino López-Urías 
,
Juan L. Fajardo-Díaz ,
Alejandro J. Cortés-López ,
Cristina L. Rodríguez-Corvera ,
Luis E. Jiménez-Ramírez ,
Emilio Muñoz-Sandoval
,
Juan L. Fajardo-Díaz ,
Alejandro J. Cortés-López ,
Cristina L. Rodríguez-Corvera ,
Luis E. Jiménez-Ramírez ,
Emilio Muñoz-Sandoval
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Abstract
Results are shown for the band structure, formation energy, band gaps, oxidation and reduction energies, electronic charge deficit, and global hydrophilicity index.