期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 121, 期 39, 页码 21390-21396出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b06104
关键词
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资金
- National Natural Science Foundation of China [21473229, 91545121, 21273261, 21603252]
- Shanxi Province Science Foundation [201601D021048]
- Synfuels China, Co. Ltd.
- Center for Integrated Nano technologies, a U.S. DOE Office of Basic Energy Sciences
As active phases in low-temperature Fischer-Tropsch synthesis for liquid fuel production, epsilon iron carbides are critically important industrial materials. However, the precise atomic structure of epsilon iron carbides remains unclear, leading to a half-century of debate on the phase assignment of the epsilon-Fe2C and epsilon'-Fe2.2C. Here, we resolve this decades-long question by a combined theoretical and experimental investigation to assign the phases unambiguously. First, we have investigated the equilibrium structures and thermal stabilities of epsilon-FexC (x = 1, 2, 2.2, 3, 4, 6, 8) by first-principles calculations. We have also acquired X-ray diffraction patterns and Mossbauer spectra for these epsilon iron carbides and compared them with the simulated results. These analyses indicate that the unit cell of epsilon-Fe2C contains only one type of chemical environment for Fe atoms, while epsilon'-Fe2.2C has six sets of chemically distinct Fe atoms.
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