Density functional theory for molecule–metal surface reactions: when does the generalized gradient approximation get it right, and what to do if it does not

Author(s):
Gerrits, N. (0000-0001-5405-7860); Smeets, E.W.F.; Vuckovic, S.; Powell, A.D. (0000-0003-3358-0366); Doblhoff-Dier, K. (0000-0002-5981-9438); Kroes, G.J. (0000-0002-4913-4689)
Published
2020
Publication type
Article / Letter to editor
Date issued
2020-12-09
Language
English
Is part of
Journal of Physical Chemistry Letters (2020), Vol. 11, no. 24, p. 10552–10560
hdl
1887/3134926
doi
10.1021/acs.jpclett.0c02452