Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting

In this work, we present first-principles calculations describing the catalytic activity for of a set of photoelectrocatalysts identified as candidates for total water splitting in a previous screening study for bulk stability and bandgap. Our Density Functional Theory (DFT) calculations of the inte...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2015-01, Vol.17 (4), p.2634-2640
Hauptverfasser:	Montoya, Joseph H, Garcia-Mota, Monica, Nørskov, Jens K, Vojvodic, Aleksandra
Format:	Artikel
Sprache:	eng
Schlagworte:	Band theory Density functional theory Evolution Hydrogen evolution Mathematical analysis Screening Surface chemistry Water splitting
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!