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Title: Ni-Doping Effects on Oxygen Removal from an Orthorhombic Mo 2C (001) Surface: A Density Functional Theory Study

Density functional theory (DFT) calculations were used in this paper to investigate the effect of Ni dopants on the removal of chemisorbed oxygen (O*) from the Mo-terminated (T Mo) and C-terminated (T C) Mo 2C(001) surfaces. The removal of adsorbed oxygen from the catalytic site is essential to maintain the long-term activity and selectivity of the carbide catalysts in the deoxygenation process related to bio-oil stabilization and upgrading. In this contribution, the computed reaction energetics and reaction barriers of O* removal were compared among undoped and Ni-doped Mo 2C(001) surfaces. The DFT calculations indicate that selected Ni-doped surfaces such as Ni adsorbed on T Mo and T C Mo 2C(001) surfaces enable weaker binding of important reactive intermediates (O*, OH*) compared to the undoped counterparts, which is beneficial for the O* removal from the catalyst surface. This study thus confirms the promoting effect of the Ni dopant on O* removal reaction on the T Mo Mo 2C(001) and T C Mo 2C(001) surfaces. Finally, this computational prediction has been confirmed by the temperature-programmed reduction profiles of Mo 2C and Ni-doped Mo 2C catalysts, which had been passivated and stored in an oxygen environment.
 [1] ;  [2] ;  [3] ;  [1] ;  [2] ;  [2]
  1. Kansas State Univ., Manhattan, KS (United States). Dept. of Chemical Engineering
  2. Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725; AC02-06CH11357; AC02-05CH11231
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 122; Journal Issue: 3; Journal ID: ISSN 1932-7447
American Chemical Society
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Bioenergy Technologies Office (EE-3B); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1425276