Mekanismundersökning av järnoxider och oxihydroxider för vattenox​idation
Title: Mekanismundersökning av järnoxider och oxihydroxider för vattenox​idation
SNIC Project: LiU-compute-2022-27
Project Type: LiU Compute
Principal Investigator: Yuanju Qu <>
Affiliation: Linköpings universitet
Duration: 2022-11-01 – 2023-11-01
Classification: 10402


High efficient and inexpensive oxygen evolution reaction (OER) electrocatalysts are crucial technology to boost overall water splitting efficiency for production of green hydrogen and oxygen. Good OER electrocatalysts can either be used directly to split water into oxygen through electrical power, or can be applied indirectly combining with semiconductors (silicon carbides, titanium oxides, etc.) in photoelectrochemical cells (PEC). Recent research results have suggested that iron oxides are active catalytic components stand-alone or combining with other transition metal oxides. Especially, high-valence iron electrocatalysts show better catalytic performance than its low-valence counterparts. However, the mechanism of active high-valence iron sites in OER is still vague. Here, we propose to conduct first-principles calculation, to investigate the OER activities among various iron based oxides (FeO, Fe2O3, etc.) and (oxy)hydroxides (Fe(OH)2, FeOOH, etc.) in both high and low-valence states. Specifically, we would first identify the active adsorption sites in various iron oxides and (oxy)hydroxides; Secondly, we would calculate the Gibbs free energies across OER reaction coordinates to screen out highly active iron-based electrocatalysts, and compare the mechanism behind high- and low-valence iron-based electrocatalysts; thirdly, we would investigate the OER performance of the highly active iron-based electrocatalysts in terms of various facets; lastly, we plan to further improve the OER performance of iron-based electrocatalysts by incorporating transition metal atom doping (cobalt, nickel, vanadium, etc) both in theoretical and experimental research. We aim to not only present a thorough theoretical study of iron oxides and (oxy)hydroxide electrocatalysts in OER, but also we would elucidate the mechanism behind their OER performance both in high- and low-valence states. We expect to shed light on design and engineering of highly active iron based OER electrocatalysts applied in both electrochemical and photo-electrochemical water splitting.