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Oxygen Evolution and Reduction on Two-Dimensional Transition Metal Dichalcogenides.

Naiwrit Karmodak¹, Luca Bursi¹, Oliviero Andreussi¹

¹Department of Physics, University of North Texas, Denton, Texas 76 203, United States.

The Journal of Physical Chemistry Letters

|December 27, 2021

Summary

This summary is machine-generated.

Researchers screened 2D transition metal dichalcogenides (TMDCs) for efficient, earth-abundant electrocatalysts. Promising candidates for oxygen evolution and reduction reactions were identified, including 1T-NbTe2 and 1T-MoTe2.

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Area of Science:

Materials Science
Electrochemistry
Computational Chemistry

Background:

Developing efficient, earth-abundant electrocatalysts for water oxidation and oxygen reduction is crucial.
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) offer high surface area and tunable electronic properties for catalysis.
Understanding the intrinsic activity of ideal basal planes in various phases (2H, 1T, 1T') is key to catalyst design.

Purpose of the Study:

To systematically screen 2D TMDCs for potential electrocatalyst applications.
To identify materials with low overpotentials for oxygen evolution and reduction reactions (OER and ORR) under acidic conditions.
To assess the stability of candidate materials in electrochemical environments.

Main Methods:

Utilized first-principles-based simulations combined with continuum embedding models.
Investigated over two hundred candidate materials from computational databases.
Focused on the properties of ideal basal planes of 2D TMDCs in 2H, 1T, and 1T' phases.

Main Results:

Identified one thermodynamically stable and seven metastable materials for OER with low overpotentials.
Discovered 20 materials exhibiting low overpotentials (<0.5 V) for ORR.
Highlighted 1T-NbTe2 and 1T'-MoTe2 as top-performing catalysts for OER and ORR, respectively.

Conclusions:

The study successfully identified promising 2D TMDC candidates for OER and ORR.
1T-NbTe2 and 1T'-MoTe2 show significant potential as efficient and stable electrocatalysts.
Computational screening provides a viable pathway for discovering novel catalytic materials.