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Structure Determination of the Oxygen Evolution Catalyst Mössbauerite

Title data

Lyu, Pengbo ; Ertl, Michael ; Heard, Christopher J. ; Grajciar, Lukáš ; Radha, A.V. ; Martin, Thomas ; Breu, Josef ; Nachtigall, Petr:
Structure Determination of the Oxygen Evolution Catalyst Mössbauerite.
In: The Journal of Physical Chemistry C. Vol. 123 (2019) Issue 41 . - pp. 25157-25165.
ISSN 1932-7455
DOI: https://doi.org/10.1021/acs.jpcc.9b06061

Abstract in another language

Layered double hydroxides (LDHs) of various compositions have been shown to be potent photo- and electrocatalysts. Recently, mossbauerite, obtained by chemical oxidation of an all-iron, mixed-valence green rust (GR) LDH, was introduced as an efficient oxygen evolution reaction (OER) electrocatalyst. An accurate characterization of the structure of mossbauerite is necessary for a knowledge-based future optimization of OER performance. However, as is typical for layered materials, massive defects hamper the understanding of its true structure. In this work, we elucidate the structure of mossbauerite and gain insight into the structure-property relationships relevant to its potential as an OER catalyst. Density functional theory calculations show that upon oxidation of a GR precursor to mossbauerite, the direct grafting of interlayer anions to octahedral iron becomes energetically feasible. This indicates that the grafted and interlayer carbonate anions may coexist in a random interstratification. This prediction is supported by analysis of infrared spectroscopy and X-ray powder diffraction data, which show that an interstratified model with turbostratic planar disorder provides a good fit with the experiment.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: Green Rust; Topotactic Transformation; Layerd hydroxides; AB-Initio; Hydrotalcite; Carbonate; Simulation; Fougerite; Minerals; Nife
Institutions of the University: Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Inorganic Chemistry I > Chair Inorganic Chemistry I - Univ.-Prof. Dr. Josef Breu
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 540 Chemistry
Date Deposited: 02 Dec 2019 15:31
Last Modified: 02 Dec 2019 15:31
URI: https://eref.uni-bayreuth.de/id/eprint/53427