The local electron attachment energy and the electrostatic potential as descriptors of surface-adsorbate interactions

Two local reactivity descriptors computed by Kohn-Sham density functional theory (DFT) are used to predict and rationalize interactions of nucleophilic molecules (exemplified by CO and H 2 O) with transition metal (TM) and oxide surfaces. The descriptors are the electrostatic potential, V S ( r ), a...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2019, Vol.21 (31), p.171-179
Hauptverfasser:	Halldin Stenlid, Joakim, Johansson, Adam Johannes, Brinck, Tore
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorbates Catalysis Density functional theory Electrochemistry Electron attachment Nanoparticles Regioselectivity Transition metals
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!