Citation: DU Yu-Dong, ZHAO Wei-Na, GUO Xin, ZHANG Yong-Fan, CHEN Wen-Kai. Adsorption and Dissociation of Methanol on Perfect FeS₂(100) Surface[J]. Acta Physico-Chimica Sinica, ;2011, 27(05): 1075-1080. doi: 10.3866/PKU.WHXB20110444 shu

Adsorption and Dissociation of Methanol on Perfect FeS₂(100) Surface

1.
1. Department of Chemistry, Fuzhou University, Fuzhou 350108, P. R. China;
2. State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 410074, P. R. China

Received Date: 15 December 2010
Available Online: 24 March 2011
Fund Project: 国家自然科学基金(90922022) (90922022) 华中科技大学煤燃烧国家重点实验室基金(FSKLCC0814) (FSKLCC0814)福建省高等学校新世纪优秀人才计划(HX2006-103)资助项目 (HX2006-103)

First-principles calculations based on density functional theory (DFT) and the periodical slab model were used to study the adsorption and dissociation of methanol on the perfect FeS₂(100) surface. The adsorption energy and the geometric parameters on the different adsorption sites showed that the Fe site was the most favorable adsorption site and O atoms were found to bind to Fe atoms. After adsorption, the C―O and O―H bonds of methanol were elongated and the vibrational stretch frequency was red shifted. The calculation results proved that methanol was prone to decomposition resulting in methoxy groups and hydrogen. We calculated the adsorption behavior of these methoxy groups and hydrogen on the FeS₂(100) surface and found that the Fe sites were also the most favorable adsorption sites. A possible decomposition pathway was investigated using transition state searching methods: first the O―H bond of methanol was decomposed producing the intermediate methoxy group and subsequently the C―H bond of the methoxy group was broken resulting in final products of formaldehyde and hydrogen.
- Density functional theory,
- Methanol,
- FeS₂(100) surface,
- Adsorption,
- Transition state
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Adsorption and Dissociation of Methanol on Perfect FeS₂(100) Surface