Two-dimensional materials as catalysts for energy conversion

Siahrostami, Samira; Tsai, Charlie; Karamad, Mohammadreza; Koitz, Ralph; García-Melchor, Max; Bajdich, Michal; Vojvodic, Aleksandra; Abild-Pedersen, Frank; Nørskov, Jens K.; Studt, Felix

doi:10.1007/s10562-016-1837-z

Title: Two-dimensional materials as catalysts for energy conversion

Journal Article · Wed Aug 24 00:00:00 EDT 2016 · Catalysis Letters

DOI:https://doi.org/10.1007/s10562-016-1837-z· OSTI ID:1348397

Siahrostami, Samira ^[1]; Tsai, Charlie ^[2]; Karamad, Mohammadreza ^[1]; Koitz, Ralph ^[3]; García-Melchor, Max ^[2]; Bajdich, Michal ^[4]; Vojvodic, Aleksandra ^[4]; Abild-Pedersen, Frank ^[4]; Nørskov, Jens K. ^[2]; Studt, Felix ^[5]

Stanford Univ., Stanford, CA (United States)
Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States); Univ. of Zurich, Zurich (Switzerland)
SLAC National Accelerator Lab., Menlo Park, CA (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States); Karlsruhe Inst. of Technology (KIT), Eggenstein-Leopoldshafen (Germany); Karlsruhe Inst. of Technology (KIT), Karlsruhe (Germany)

Although large efforts have been dedicated to studying two-dimensional materials for catalysis, a rationalization of the associated trends in their intrinsic activity has so far been elusive. In the present work we employ density functional theory to examine a variety of two-dimensional materials, including, carbon based materials, hexagonal boron nitride (h-BN), transition metal dichalcogenides (e.g. MoS₂, MoSe₂) and layered oxides, to give an overview of the trends in adsorption energies. By examining key reaction intermediates relevant to the oxygen reduction, and oxygen evolution reactions we find that binding energies largely follow the linear scaling relationships observed for pure metals. Here, this observation is very important as it suggests that the same simplifying assumptions made to correlate descriptors with reaction rates in transition metal catalysts are also valid for the studied two-dimensional materials. By means of these scaling relations, for each reaction we also identify several promising candidates that are predicted to exhibit a comparable activity to the state-of-the-art catalysts.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1348397

Journal Information:: Catalysis Letters, Vol. 146, Issue 10; ISSN 1011-372X

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 46 works

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Exploring the Effect of Gold Support on the Oxygen Reduction Reaction Activity of Metal Porphycenes Anand, Megha; Siahrostami, Samira; Nørskov, Jens K. ChemCatChem, Vol. 10, Issue 23 https://doi.org/10.1002/cctc.201801408	journal	November 2018
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