Best practices of modeling complex materials in electrocatalysis, exemplified by oxygen evolution reaction on pentlandites.
Phys Chem Chem Phys
; 26(34): 22359-22370, 2024 Aug 28.
Article
en En
| MEDLINE
| ID: mdl-39158931
ABSTRACT
Pentlandites are natural ores with structural properties comparable to that of [FeNi] hydrogenases. While this class of transition-metal sulfide materials - (Fe,Ni)9S8 - with a variable Fe Ni ratio has been proven to be an active electrode material for the hydrogen evolution reaction, it is also discussed as electrocatalyst for the alkaline oxygen evolution reaction (OER), corresponding to the bottleneck of anion exchange membrane electrolyzers for green hydrogen production. Despite the experimental evidence for the use of (Fe,Ni)9S8 as an OER catalyst, a detailed investigation of the elementary reaction steps, including consideration of adsorbate coverages and limiting steps under anodic polarizing conditions, is still missing. We address this gap in the present manuscript by gaining atomistic insights into the OER on an Fe4.5Ni4.5S8(111) surface through density functional theory calculations combined with a descriptor-based analysis. We use this system to introduce best practices for modeling this rather complex material by pointing out hidden pitfalls that can arise when using the popular computational hydrogen electrode approach to describe electrocatalytic processes at the electrified solid/liquid interface for energy conversion and storage.
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2024
Tipo del documento:
Article
País de afiliación:
Alemania
Pais de publicación:
Reino Unido