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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

Schumann, Julia, Medford, Andrew J., Yoo, Jong Suk, Zhao, Zhi -Jian, Bothra, Pallavi, Cao, Ang, Studt, Felix, Abild-Pedersen, Frank, and Norskov, Jens K.. Selectivity of Synthesis Gas Conversion to C2+ Oxygenates on fcc(111) Transition-Metal Surfaces. United States: N. p., Web. doi:10.1021/acscatal.8b00201.
Schumann, Julia, Medford, Andrew J., Yoo, Jong Suk, Zhao, Zhi -Jian, Bothra, Pallavi, Cao, Ang, Studt, Felix, Abild-Pedersen, Frank, & Norskov, Jens K.. Selectivity of Synthesis Gas Conversion to C2+ Oxygenates on fcc(111) Transition-Metal Surfaces. United States. doi:10.1021/acscatal.8b00201.
Schumann, Julia, Medford, Andrew J., Yoo, Jong Suk, Zhao, Zhi -Jian, Bothra, Pallavi, Cao, Ang, Studt, Felix, Abild-Pedersen, Frank, and Norskov, Jens K.. 2018. "Selectivity of Synthesis Gas Conversion to C2+ Oxygenates on fcc(111) Transition-Metal Surfaces". United States. doi:10.1021/acscatal.8b00201.
@article{osti_1457170,
title = {Selectivity of Synthesis Gas Conversion to C2+ Oxygenates on fcc(111) Transition-Metal Surfaces},
author = {Schumann, Julia and Medford, Andrew J. and Yoo, Jong Suk and Zhao, Zhi -Jian and Bothra, Pallavi and Cao, Ang and Studt, Felix and Abild-Pedersen, Frank and Norskov, Jens K.},
abstractNote = {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 C2+ oxygenates. As a result, the volcano plots can be used to rationalize and predict activity and selectivity trends for transition-metal-based catalysts.},
doi = {10.1021/acscatal.8b00201},
journal = {ACS Catalysis},
number = 4,
volume = 8,
place = {United States},
year = {2018},
month = {3}
}