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Density functional theoretical studies on the methanol adsorption and decomposition on Ru(0001) surfaces

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Abstract

Periodic density functional theory(DFT) calculations are presented to describe the adsorption and decomposition of CH3OH on Ru(0001) surfaces with different coverages, including p(3×2), p(2×2), and p(2×1) unit cells, corresponding to monolayer(ML) coverages of 1/6, 1/4, and 1/2, respectively. The geometries and energies of all species involved in methanol dissociation were analyzed, and the initial decomposition reactions of methanol and the subsequent dehydrogenations reactions of CH3O and CH2OH were all computed at 1/2, 1/4, and 1/6 ML coverage on the Ru(0001) surface. The results show that coverage exerts some effects on the stable adsorption of CH3O, CH2OH, and CH3, that is, the lower the coverage, the stronger the adsorption. Coverage also exerts effects on the initial decomposition of methanol. C—H bond breakage is favored at 1/2 ML, whereas C—H and O—H bond cleavages are preferred at 1/4 and 1/6 ML on the Ru(0001) surface, respectively. At 1/4 ML coverage on the Ru(0001) surface, the overall reaction mechanism can be written as 9CH3OH→3CH3O+6CH2OH+9H→6CH2O+3CHOH+18H→ 7CHO+COH+CH+OH+26H→8CO+C+O+36H.

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Authors and Affiliations

  1. College of Chemistry and Enviromental Engineering, Shanxi Datong University, Datong, 037009, P. R. China

    Jianhong Liu, Cunqin LÜ, Chun Jin & Yong Guo

  2. Key Laboratory of Advanced Energy Materials Chemistry, Ministry of Education, Beijing, P. R. China

    Cunqin LÜ

  3. Department of Chemistry, Center of Theoretical Chemistry Study, Nankai University, Tianjin, 300071, P. R. China

    Guichang Wang

Authors
  1. Jianhong Liu
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  2. Cunqin LÜ
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  3. Chun Jin
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  4. Yong Guo
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  5. Guichang Wang
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Corresponding authors

Correspondence to Cunqin LÜ or Guichang Wang.

Additional information

Supported by the Key Program of Natural Science of Tianjin, China(No.13JCZDJC26800), the National Natural Science Foundation of China(Nos.21503122, 21346002), the Shanxi Province Science Foundation for Youths, China(No.2014021016-2), the Scientific and Technological Programs in Shanxi Province, China(No.2015031017) and the Foundation of Key Laboratory of Advanced Energy Materials Chemistry of Ministry of Education of China.

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Liu, J., LÜ, C., Jin, C. et al. Density functional theoretical studies on the methanol adsorption and decomposition on Ru(0001) surfaces. Chem. Res. Chin. Univ. 32, 234–241 (2016). https://doi.org/10.1007/s40242-016-5416-z

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  • DOI: https://doi.org/10.1007/s40242-016-5416-z

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