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Cited by 1,153Electrocatalysts for Energy ConversionMXene and MAX Phase MaterialsHydrogen Storage and Materials

2D MXenes: A New Family of Promising Catalysts for the Hydrogen Evolution Reaction

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Gao, Guoping, O’Mullane, Anthony P., Du, Aijun·2017·ACS Catalysis
DOI 10.1021/acscatal.6b02754
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Abstract

Developing highly conductive, stable, and active nonprecious hydrogen evolution reaction (HER) catalysts is a key step for the proposed hydrogen economy. However, few catalysts, except for noble metals, meet all the requirements. By using state-of-the-art density functional calculations, herein we demonstrate that 2D MXenes, like Ti 2 C, V 2 C, and Ti 3 C 2, are terminated by a mixture of oxygen atoms and hydroxyl, while Nb 2 C and Nb 4 C 3 O 2 are fully terminated by oxygen atoms under standard conditions [pH 0, p (H 2 ) = 1 bar, U = 0 V vs standard hydrogen electrode], findings in good agreement with experimental observation. Furthermore, all these MXenes are conductive under standard conditions, thus allowing high charge transfer kinetics during the HER. Remarkably, the Gibbs free energy for the adsorption of atomic hydrogen (Δ G H* 0 ) on the terminated O atoms (e.g., Ti 2 CO 2 ) is close to the ideal value (0 eV). Our results demonstrate terminated oxygens as catalytic active sites for the HER at these materials and highlight a family of promising two-dimensional catalysts for water splitting.

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  • Low valence state titanium might play a key role in HER behavior.

    “indicating the low state valence titaniummight play a key role in HER behavior [6, 36–38]”

    From Hybrid MXene/reduced graphene oxide aerogel microspheres for hydrogen evolution reaction (2021) · cites this paper as [36]

    The Excellent Electrical Conductivity section describes Ti in oxygen-terminated Ti₂CO₂ as being in its highest oxidation state (+4), not a low-valence state. The Hydrogen Evolution Reaction Activity section identifies surface oxygen as the HER active sites and predicts strong HER performance for Ti₂CO₂. These passages point to a different explanation from the proposed key role of low-valence titanium. (LLM, conf=0.82)

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Authors
Gao, G., O’Mullane, A. P., & Du, A.
Affiliations
  • Queensland University of Technology (AU)
  • School of Chemistry, Physics and Mechanical Engineering, Science and Engineering Faculty, Queensland University of Technology (QUT), Gardens Point Campus, Brisbane, QLD 4001, Australia
Corresponding author
Du, Aijun
ORCID
Venue
ACS Catalysis
Publisher
American Chemical Society (ACS)
Published
2016-12-14
Volume
7
Issue
1
Pages
494-500
ISSN
2155-5435 (ISSN-L)
DOI
10.1021/acscatal.6b02754
OpenAlex
W2559458927
Cited by
1,153
References
50
Citations by year
2026: 78 · 2025: 123 · 2024: 157 · 2023: 150 · 2022: 147 · 2021: 151 · 2020: 161 · 2019: 100 · 2018: 65 · 2017: 20
FWCI
16.74
Type
journal article
Language
en
Open access
Locations
  • ACS Catalysis (publishedVersion)
  • QUT ePrints (Queensland University of Technology) (submittedVersion)
  • eScholarship (California Digital Library) (submittedVersion)
Funders
Australian Research Council (DP110101239, DP130102420)
Topics
  • Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
  • Physical Sciences › Materials Science › Materials Chemistry › MXene and MAX Phase Materials
  • Physical Sciences › Materials Science › Materials Chemistry › Hydrogen Storage and Materials
Keywords
MXene, hydrogen evolution reaction, non-noble metal catalysts, surface termination, oxygen-terminated surface, hydrogen adsorption, charge transfer kinetics, water splitting, Ti2C, V2C, Ti3C2, Nb2C, two-dimensional materials

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