Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen-Doped Graphene

Erstveröffentlichung
2021Authors
Kirchhoff, Björn
Ivanov, Aleksei
Skulason, Egill
Jacob, Timo
Fantauzzi, Donato
Wissenschaftlicher Artikel
Published in
Journal of Chemical Theory and Computation ; 17 (2021), 10. - S. 6405-6415. - ISSN 1549-9618. - eISSN 1549-9626
Link to publication
https://dx.doi.org/10.1021/acs.jctc.1c00377Faculties
Fakultät für NaturwissenschaftenInstitutions
Institut für ElektrochemieExternal cooperations
Helmholtz-Institut UlmSubject headings
[Free subject headings]: GENERALIZED GRADIENT APPROXIMATION | SELF-INTERACTION CORRECTION | TOTAL-ENERGY CALCULATIONS | BASIS-SETS | MOLECULAR-DYNAMICS | O-2 REDUCTION | CATALYSTS | ELECTROCATALYSIS | OPTIMIZATION | CHEMISTRY[DDC subject group]: DDC 530 / Physics | DDC 540 / Chemistry & allied sciences