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

作者：Foo Agnes S Y; Lim Kok Hwa^*

来源：Catalysis Letters, 2009, 127(1-2): 113-118.

DOI：10.1007/s10562-008-9653-8

• DFT
• Adsorption
• Methoxide
• Decomposition
• Cu(100)

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.

• 出版日期2009-1
• 单位南阳理工学院