FeS2-anchored transition metal single atoms for highly efficient overall water splitting: a DFT computational screening study

Hydrogen production from water electrolysis using renewable electricity is widely regarded as a highly promising route to solve the energy crisis of human society. However, the rational design of low-cost electrocatalysts with excellent catalytic activity and long-term durability toward the hydrogen...

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Bibliographic Details
Published inJournal of materials chemistry. A, Materials for energy and sustainability Vol. 9; no. 4; pp. 2438 - 2447
Main Authors Yang, Yingju, Liu, Jing, Liu, Feng, Wang, Zhen, Wu, Dawei
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 28.01.2021
Subjects
Catalysts
Catalytic activity
Chromium
Computer applications
Density functional theory
Durability
Electrical conductivity
Electrical resistivity
Electrocatalysts
Electrochemistry
Electrolysis
Hydrogen evolution reactions
Hydrogen production
Iron sulfides
Oxygen evolution reactions
Pyrite
Screening
Thermal stability
Transition metals
Water splitting
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Summary:Hydrogen production from water electrolysis using renewable electricity is widely regarded as a highly promising route to solve the energy crisis of human society. However, the rational design of low-cost electrocatalysts with excellent catalytic activity and long-term durability toward the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) remains a significant challenge. Herein, we reported a systematic density functional theory (DFT) study on the screening of FeS2-supported transition metal single atoms (M@FeS2) as electrocatalysts for the HER and OER. The results indicate that M@FeS2 catalysts exhibit excellent thermal stability and good electrical conductivity for electrochemical reactions. Transition metal atoms are identified as the active sites for the HER and OER. Cr@FeS2 and V@FeS2 exhibit excellent catalytic activity towards the HER. In particular, Cr@FeS2 has a ΔGH* value of 0.049 eV and presents a lower activation energy barrier of 0.22 eV for the HER. The HER activity of Cr@FeS2 is even higher than that of the current most efficient Pt catalysts. Mn@FeS2 shows good OER activity and is expected to be a promising candidate for OER electrocatalysts. This work could pave a new way to design cost-effective electrocatalysts for the HER and OER, and also shed light on the application of FeS2-based materials in water splitting.
ISSN:2050-7488
2050-7496
DOI:10.1039/d0ta09903a