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This content will become publicly available on March 13, 2019

Title: Selectivity of Synthesis Gas Conversion to C 2+ Oxygenates on fcc(111) Transition-Metal Surfaces

Using a combined density functional theory and descriptor based microkinetic model approach, we predict production rate volcanos for higher oxygenate formation on (111) transition-metal surfaces. Despite their lower activity for CO conversion compared to stepped surfaces, (111) transition metal surfaces bring the potential for selectivity toward C 2+ oxygenates. As a result, the volcano plots can be used to rationalize and predict activity and selectivity trends for transition-metal-based catalysts.
Authors:
ORCiD logo [1] ; ORCiD logo [2] ; ORCiD logo [3] ;  [4] ;  [1] ;  [5] ;  [6] ; ORCiD logo [7] ;  [1]
  1. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States); Georgia Inst. of Technology, Atlanta, GA (United States)
  3. Stanford Univ., Stanford, CA (United States); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
  4. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States); Tianjin Univ., Tianjin (China)
  5. Stanford Univ., Stanford, CA (United States)
  6. SLAC National Accelerator Lab., Menlo Park, CA (United States); Karlsruhe Institute of Technology, Karlsruhe (Germany)
  7. SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Grant/Contract Number:
AC02-76SF00515
Type:
Accepted Manuscript
Journal Name:
ACS Catalysis
Additional Journal Information:
Journal Volume: 8; Journal Issue: 4; Journal ID: ISSN 2155-5435
Publisher:
American Chemical Society (ACS)
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; catalyst design; density functional theory; heterogeneous catalysis; higher alcohol synthesis; microkinetic modeling; probability; syngas conversion
OSTI Identifier:
1457170