Details

Autor(en) / Beteiligte

• Chan, Karen
• Tsai, Charlie
• Hansen, Heine A.
• Nørskov, Jens K.

Titel

Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO2 Reduction

Ist Teil von

• ChemCatChem, 2014-07, Vol.6 (7), p.1899-1905

Ort / Verlag

Weinheim: WILEY-VCH Verlag

Erscheinungsjahr

2014

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Linear scaling relations between reaction intermediates pose a fundamental limitation to the CO2 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 MoS2, MoSe2, and Ni‐doped MoS2. 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 CO2 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. Prediction for tomorrow: DFT calculations suggest that molybdenum sulfides and selenides have a significantly improved activity for CO2 electrochemical reduction over the best transition‐metal catalysts.