Strong Hole Trapping Due to Oxygen Dimers in BiVO4: Effect on the Water Oxidation Reaction
Artikel i vetenskaplig tidskrift, 2019

We present a study of hole bipolarons in BiVO4. We show that in the presence of two holes O-O dimers are formed, leading to strong charge trapping. While the formation of bipolarons in bulk BiVO4 requires overcoming a kinetic barrier, we find that these defects should be spontaneously formed at the surface of the material and its interface with water. Through molecular dynamics simulations, we study the effect of bipolarons on the water-splitting reaction and show that their presence may be especially beneficial in alkaline conditions.


Francesco Ambrosio

Consiglo Nazionale Delle Richerche

Istituto Italiano di Tecnologia

Julia Wiktor

Chalmers, Fysik, Material- och ytteori

Journal of Physical Chemistry Letters

1948-7185 (eISSN)

Vol. 10 22 7113-7118


Oorganisk kemi

Fysikalisk kemi




Mer information

Senast uppdaterat