Electro-oxidation of water on hematite: Effects of surface termination and oxygen vacancies investigated by first-principles

Anders Hellman; Beniamino Iandolo; Bjorn Wickman; Henrik Gronbeck; Jonas Baltrusaitis

doi:10.1016/j.susc.2015.03.022

Electro-oxidation of water on hematite: Effects of surface termination and oxygen vacancies investigated by first-principles

Anders Hellman, Beniamino Iandolo, Bjorn Wickman, Henrik Gronbeck, Jonas Baltrusaitis

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

The oxygen evolution reaction on hydroxyl- and oxygen-terminated hematite was investigated using first-principle calculations within a theoretical electrochemical framework. Both pristine hematite and hematite containing oxygen vacancies were considered. The onset potential was determined to be 1.79 V and 2.09 V vs. the reversible hydrogen electrode (RHE) for the pristine hydroxyl- and oxygen-terminated hematite, respectively. The presence of oxygen vacancies in the hematite surface resulted in pronounced shifts of the onset potential to 3.09 V and 1.83 V. respectively. Electrochemical oxidation measurements conducted on thin-film hematite anodes, resulted in a measured onset potential of 1.66 V vs. RHE. Furthermore, the threshold potential between the hydroxyl- and oxygen-terminated hematite was determined as a function of pH. The results indicate that electrochemical water oxidation on hematite occurs on the oxygen-terminated hematite, containing oxygen vacancies. (C) 2015 Elsevier B.V. All rights reserved.

Original language	English
Journal	Surface Science
Volume	640
Pages (from-to)	45-49
Number of pages	5
ISSN	0039-6028
DOIs	https://doi.org/10.1016/j.susc.2015.03.022
Publication status	Published - 2015

Keywords

Electrochemistry
Hematite
Water
Oxidation
DFT

Access to Document

10.1016/j.susc.2015.03.022

OpenUrl availability

Full text

Cite this

@article{907906a5ef9c47f2b1b7aeeed944d478,

title = "Electro-oxidation of water on hematite: Effects of surface termination and oxygen vacancies investigated by first-principles",

abstract = "The oxygen evolution reaction on hydroxyl- and oxygen-terminated hematite was investigated using first-principle calculations within a theoretical electrochemical framework. Both pristine hematite and hematite containing oxygen vacancies were considered. The onset potential was determined to be 1.79 V and 2.09 V vs. the reversible hydrogen electrode (RHE) for the pristine hydroxyl- and oxygen-terminated hematite, respectively. The presence of oxygen vacancies in the hematite surface resulted in pronounced shifts of the onset potential to 3.09 V and 1.83 V. respectively. Electrochemical oxidation measurements conducted on thin-film hematite anodes, resulted in a measured onset potential of 1.66 V vs. RHE. Furthermore, the threshold potential between the hydroxyl- and oxygen-terminated hematite was determined as a function of pH. The results indicate that electrochemical water oxidation on hematite occurs on the oxygen-terminated hematite, containing oxygen vacancies. (C) 2015 Elsevier B.V. All rights reserved.",

keywords = "Electrochemistry, Hematite, Water, Oxidation, DFT",

author = "Anders Hellman and Beniamino Iandolo and Bjorn Wickman and Henrik Gronbeck and Jonas Baltrusaitis",

year = "2015",

doi = "10.1016/j.susc.2015.03.022",

language = "English",

volume = "640",

pages = "45--49",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier",

}

TY - JOUR

T1 - Electro-oxidation of water on hematite: Effects of surface termination and oxygen vacancies investigated by first-principles

AU - Hellman, Anders

AU - Iandolo, Beniamino

AU - Wickman, Bjorn

AU - Gronbeck, Henrik

AU - Baltrusaitis, Jonas

PY - 2015

Y1 - 2015

N2 - The oxygen evolution reaction on hydroxyl- and oxygen-terminated hematite was investigated using first-principle calculations within a theoretical electrochemical framework. Both pristine hematite and hematite containing oxygen vacancies were considered. The onset potential was determined to be 1.79 V and 2.09 V vs. the reversible hydrogen electrode (RHE) for the pristine hydroxyl- and oxygen-terminated hematite, respectively. The presence of oxygen vacancies in the hematite surface resulted in pronounced shifts of the onset potential to 3.09 V and 1.83 V. respectively. Electrochemical oxidation measurements conducted on thin-film hematite anodes, resulted in a measured onset potential of 1.66 V vs. RHE. Furthermore, the threshold potential between the hydroxyl- and oxygen-terminated hematite was determined as a function of pH. The results indicate that electrochemical water oxidation on hematite occurs on the oxygen-terminated hematite, containing oxygen vacancies. (C) 2015 Elsevier B.V. All rights reserved.

AB - The oxygen evolution reaction on hydroxyl- and oxygen-terminated hematite was investigated using first-principle calculations within a theoretical electrochemical framework. Both pristine hematite and hematite containing oxygen vacancies were considered. The onset potential was determined to be 1.79 V and 2.09 V vs. the reversible hydrogen electrode (RHE) for the pristine hydroxyl- and oxygen-terminated hematite, respectively. The presence of oxygen vacancies in the hematite surface resulted in pronounced shifts of the onset potential to 3.09 V and 1.83 V. respectively. Electrochemical oxidation measurements conducted on thin-film hematite anodes, resulted in a measured onset potential of 1.66 V vs. RHE. Furthermore, the threshold potential between the hydroxyl- and oxygen-terminated hematite was determined as a function of pH. The results indicate that electrochemical water oxidation on hematite occurs on the oxygen-terminated hematite, containing oxygen vacancies. (C) 2015 Elsevier B.V. All rights reserved.

KW - Electrochemistry

KW - Hematite

KW - Water

KW - Oxidation

KW - DFT

U2 - 10.1016/j.susc.2015.03.022

DO - 10.1016/j.susc.2015.03.022

M3 - Journal article

SN - 0039-6028

VL - 640

SP - 45

EP - 49

JO - Surface Science

JF - Surface Science

ER -

Electro-oxidation of water on hematite: Effects of surface termination and oxygen vacancies investigated by first-principles

Abstract

Keywords

Access to Document

OpenUrl availability

Fingerprint

Cite this