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Density Functional Study of the Effects of Strains on the Adsorption of Methoxide and its Decomposed Intermediates on Cu(100) Surface

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Abstract

Periodic density functional slab models were used to investigate adsorption of methoxide and its decomposed intermediates on optimized and strained (−5% to +5%) Cu(100) surfaces. Surface relaxation energies and adsorption energies of methoxide and its decomposed intermediates were systematically studied and quantified. Reaction energetics of methoxide C–H and C–O bond breaking were quantified on the strained Cu(100) surfaces.

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Acknowledgments

A.S.Y.F. thanks SCBE/NTU FYP projects for financial support. This work was supported by NTUs COE start-up grant M58120016 and SUG 43/06.

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Authors and Affiliations

  1. Division of Chemical and Biomolecular Engineering, School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, Singapore, 637459, Singapore

    Agnes S. Y. Foo & Kok Hwa Lim

Authors
  1. Agnes S. Y. Foo
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  2. Kok Hwa Lim
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Correspondence to Kok Hwa Lim.

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Foo, A.S.Y., Lim, K.H. Density Functional Study of the Effects of Strains on the Adsorption of Methoxide and its Decomposed Intermediates on Cu(100) Surface. Catal Lett 127, 113–118 (2009). https://doi.org/10.1007/s10562-008-9653-8

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  • DOI: https://doi.org/10.1007/s10562-008-9653-8

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