期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 122, 期 3, 页码 1595-1603出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b09870
关键词
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资金
- Bioenergy Technologies Office (BETO) of Energy Efficiency & Renewable Energy (EERE)
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
- U.S. Department of Energy [DE-AC05-00OR22725]
- U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Bioenergy Technologies Office through Chemical Catalysis for Bioenergy consortium
Density functional theory (DFT) calculations were used to investigate the effect of Ni dopants on the removal of chemisorbed oxygen (O*) from the Mo-terminated (T-Mo) and C-terminated (Tc) Mo2C(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 Mo2C(001) surfaces. The DFT calculations indicate that selected Ni-doped surfaces such as Ni adsorbed on T-Mo and Tc Mo2C(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 Mo2C(001) and Tc Mo2C(001) surfaces. This computational prediction has been confirmed by the temperature-programmed reduction profiles of Mo2C and Ni-doped Mo2C catalysts, which had been passivated and stored in an oxygen environment.
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