Abstract
The dominant growth planes (0 0 0 1) and (1 1 0 2) have been used to investigate the activity of the natural α-Fe 2O 3 in chemical-looping combustion system based on density functional theory (DFT) calculations. In the chemical-looping combustion system, CO is selected as the probe fuel gas to detect the activities of the different surfaces. CO interacts stronger to Fe 2O 3 (1 1 0 2) than Fe 2O 3 (0 0 0 1). CO can be oxidized into CO 2 species directly on Fe 2O 3 (1 1 0 2) rather than Fe 2O 3 (0 0 0 1). The formation of CO 2 accompanying with a transformation from hematite to magnetite acted as the key step for the reduction process of hematite.
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