期刊
CATALYSIS LETTERS
卷 127, 期 1-2, 页码 113-118出版社
SPRINGER
DOI: 10.1007/s10562-008-9653-8
关键词
DFT; Adsorption; Methoxide; Decomposition; Cu(100)
资金
- SCBE/NTU FYP
- NTU [M58120016, SUG 43/06]
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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