Cited by 311CO2 Reduction Techniques and CatalystsElectrocatalysts for Energy ConversionAdvanced Photocatalysis Techniques

Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO 2 Reduction

Chan, Karen, Tsai, Charlie, Hansen, Heine A., Nørskov, Jens K.·2014·ChemCatChem

Abstract

Linear scaling relations between reaction intermediates pose a fundamental limitation to the CO 2 reduction activity of transition‐metal catalysts. To design improved catalysts, we propose to break these scaling relations by binding key reaction intermediates to different sites. Using density functional theory, we demonstrate this principle in the active edge sites in MoS 2 , MoSe 2 , and Ni‐doped MoS 2 . These edges show the unique property of selectively binding COOH and CHO to bridging S or Se atoms and CO to the metal atom. DFT calculations suggest a significant improvement in CO 2 reduction activity over the transition metals. Our results point to the broader application of the active edge sites of transition‐metal dichalcogenides in complex electrochemical processes.

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Crossref · 10.1002/cctc.201402128

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  • The predicted theoretical limiting potential for CH3OH production using Pt@dv-Gr is significantly less negative than any catalysts that produce CH4 or CH3OH in the literature, whether synthesized (-0.5 to -1.0 V) or predicted (-0.3 to -1.0 V).

    “In particular, as in the free energy diagram shown in Fig. 4 in detail, the predicted theoretical limiting potential (U L) for CH3OH production using Pt@dv-Gr is significantly less negative than any catalysts that produce CH4 or CH3OH in the literature, synthesized (–0.5 to –1.0 V)35,37,38 or predicted (–0.3 V to –1.0 V).4,6,39,40”

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Authors
Chan, K., Tsai, C., Hansen, H. A., & Nørskov, J. K.
Affiliations
  • Stanford University (US)
  • SLAC National Accelerator Laboratory (US)
Corresponding author
Nørskov, Jens K.
Venue
ChemCatChem
Publisher
Wiley
Published
2014-07
Volume
6
Issue
7
Pages
1899-1905
ISSN
  • 1867-3880 (ISSN-L)
  • 1867-3899
OpenAlex
W2023137992
Cited by
311
References
44
Citations by year
2026: 16 · 2025: 16 · 2024: 23 · 2023: 29 · 2022: 36 · 2021: 36 · 2020: 32 · 2019: 40 · 2018: 27 · 2017: 17 · 2016: 18 · 2015: 13 · 2014: 7
FWCI
6.05
Type
journal article
Language
en
Open access
closed
Locations
ChemCatChem (publishedVersion)
Funders
  • National Science Foundation
  • Multidisciplinary University Research Initiative
  • Air Force Office of Scientific Research
Topics
  • Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › CO2 Reduction Techniques and Catalysts
  • Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
  • Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Advanced Photocatalysis Techniques
Keywords
CO2 reduction, molybdenum sulfide, molybdenum selenide, transition metal dichalcogenides, edge sites, electrocatalysts, scaling laws, reaction intermediates

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