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

Erstveröffentlichung

2021

Authors

Kirchhoff, Björn

Ivanov, Aleksei

Skulason, Egill

Jacob, Timo

Fantauzzi, Donato

et al.

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.1c00377

Faculties

Fakultät für Naturwissenschaften

Institutions

Institut für Elektrochemie

External cooperations

Helmholtz-Institut Ulm

Subject 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

Metadata

Show full item record