First-principles study of the mechanism of carbon deposition on Fe(111) surface and subsurface

LIU Xing-wu; LI Yong-wang; WANG Jian-guo; HUO Chun-fang

Volume 40 Issue 02

Feb. 2012

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Article Navigation > Journal of Fuel Chemistry and Technology > 2012 > 40(02): 202-209

LIU Xing-wu, LI Yong-wang, WANG Jian-guo, HUO Chun-fang. First-principles study of the mechanism of carbon deposition on Fe(111) surface and subsurface[J]. Journal of Fuel Chemistry and Technology, 2012, 40(02): 202-209.

Citation:

LIU Xing-wu, LI Yong-wang, WANG Jian-guo, HUO Chun-fang. First-principles study of the mechanism of carbon deposition on Fe(111) surface and subsurface[J]. Journal of Fuel Chemistry and Technology, 2012, 40(02): 202-209.

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First-principles study of the mechanism of carbon deposition on Fe(111) surface and subsurface

State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China

Funds: National Natural Science Foundation of China (20873173) and National Basic Research Program of China (No. 2011CB201406)。

Received Date: 2011-04-06
Rev Recd Date: 2011-05-24
Publish Date: 2012-02-29

Abstract

Abstract

A theoretical study of the carbon atoms adsorption and diffusion on the surface and into the subsurface of Fe (111) is performed using DFT calculations. Before the carbon coverages up to 1 ML, the adsorbed carbons tend to exist in an isolated atomic state and cause a reconstruction of Fe (111) surface. The configurations of "mC₂+nC" are energetically favorable on the Fe (111) surface at 1 ML ≤ θ_C ≤ 2 ML. At a higher coverage, complicated adsorbed patterns such as chains and islands are found, and we predict that these carbon islands can function as the nucleation center of the precipitation of graphite or carbon nanotubes on the Fe(111) surface. In the subsurface region, the carbon atom prefers the octahedral site. The barriers for diffusion on and into the Fe (111) surface and subsurface are 0.45 eV and 0.73 eV, respectively. Actually, C₂ formation is thermodynamically favored, whereas C migration into the subsurface region is kinetically feasible.
- carbon deposition,
- carbide formation,
- iron surface,
- DFT

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References(29)

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