Journal
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
Volume 393, Issue -, Pages 296-301Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molcata.2014.06.029
Keywords
PdZn; DFT; Methanol; Decomposition; Strain
Categories
Funding
- China Scholarship Community [200813019]
- NTU [M58120000, RG 110/06]
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Density functional theory has been used to systematically investigate the adsorption of methoxide and its decomposed intermediates (i.e. H, O, CH3 and CH2O) as well as methoxide decomposition reaction on strained PdZn(1 0 0) surfaces. The reaction and activation energies of methoxide C-H and C-O bond breaking process showed that expansive strain increased the activity of the PdZn(1 0 0) surface toward methoxide decomposition, but reduced its selectivity. (C) 2014 Elsevier B.V. All rights reserved.
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