Hybrid Functional Study of the Electro-oxidation of Water on Pristine and Defective Hematite (0001)
Artikel i vetenskaplig tidskrift, 2019

In this study, water oxidation on both pristine and hematite containing oxygen vacancies was investigated using hybrid functional methods. The onset potentials for R-Fe-Fe-(OH) 3 and R-Fe-Fe-O 3 surface terminations were determined. It is found that oxygen vacancy stabilizes O adsorption on both terminations. The electronic structure was studied in order to explain the obtained reaction energy landscape. The density of states (DOS), projected density of states (PDOS), and the projected Crystal Orbital Hamilton Population (pCOHP) of the bond between the O and surface Fe atom of both terminations were plotted in order to explain the stabilization caused by oxygen vacancy. The pCOHP plot clearly illustrates a change in bond strength and provides a direct explanation for the stabilization. The results show that the presence of subsurface oxygen vacancies increase the overpotential for electro-oxidation of water and that the lowest overpotential is found on oxygen-terminated hematite.

Författare

Baochang Wang

Chalmers, Fysik, Kemisk fysik

Anders Hellman

Chalmers, Fysik, Kemisk fysik

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 123 5 2820-2827

Ämneskategorier

Oorganisk kemi

Materialkemi

Annan kemi

DOI

10.1021/acs.jpcc.8b06580

Mer information

Senast uppdaterat

2020-12-07