Density Functional Theory Study on the Carbon-Adhering Reaction on Fe sub(3)O sub(4)(111) Surface

• Published in: Metallurgical and materials transactions. B, Process metallurgy and materials processing science Process metallurgy and materials processing science, 2015-01, Vol.46 (5), p.2288-2295
• Main Authors: Zhong, Hong, Wen, Liangying, Zou, Chong, Zhang, Shengfu, Bai, Chenguang
• Format: Article
• Language: English
• Subjects: Carbon dioxide; Carbon monoxide; Density; Density functional theory; Formations; Metallurgy; Process metallurgy; Surface chemistry
• ISSN: 1073-5615; 1543-1916
• DOI: 10.1007/s11663-015-0379-x

The density functional theory (DFT) has been employed to investigate the carbon-adhering reaction on Fe sub(3)O sub(4)(111) surface, which consists of two steps: (1) the adsorption of CO onto the Fe sub(3)O sub(4)(111) surface and (2) the second CO seizes an O atom from CO, which adsorbed on the surface, to form a CO sub(2) molecule and the C atom left behind adheres onto the Fe sub(3)O sub(4)(111) surface. At step 1, there are five stable configurations of CO adsorbed onto Fe sub(oct2)-terminated Fe sub(3)O sub(4)(111) surface and four stable formations of CO adsorbed onto the Fe sub(tet1)-terminated Fe sub(3)O sub(4)(111) surface. The top configurations of these two surfaces are most stable. Moreover, a density of the state (DOS) analysis is used to investigate the bonding mechanism of CO adsorbed onto these two surfaces. The results reveal the new C-O bonds generation on two surfaces, which is important and necessary for the formation of a CO sub(2) molecule. Besides, the transition states (TS) are searched to analyze the energy barrier in the process of CO sub(2) desorption from two surfaces. The result indicates that the oxidation reaction of adsorbed CO molecule and surface O atom is feasible. For step 2, the result shows that the carbon-adhering reaction occurs only on the top site of Fe sub(oct2) atom and the magnetite plays a catalytic role in the carbon-adhering reaction process.