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Title: Two-dimensional materials as catalysts for energy conversion

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. MoS 2, MoSe 2) 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.
Authors:
 [1] ;  [2] ;  [1] ;  [3] ;  [2] ;  [4] ;  [4] ;  [4] ;  [2] ;  [5]
  1. Stanford Univ., Stanford, CA (United States)
  2. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  3. SLAC National Accelerator Lab., Menlo Park, CA (United States); Univ. of Zurich, Zurich (Switzerland)
  4. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  5. SLAC National Accelerator Lab., Menlo Park, CA (United States); Karlsruhe Inst. of Technology (KIT), Eggenstein-Leopoldshafen (Germany); Karlsruhe Inst. of Technology (KIT), Karlsruhe (Germany)
Publication Date:
Grant/Contract Number:
AC02-76SF00515
Type:
Accepted Manuscript
Journal Name:
Catalysis Letters
Additional Journal Information:
Journal Volume: 146; Journal Issue: 10; Journal ID: ISSN 1011-372X
Publisher:
Springer
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1348397