Effects of strain on PdZn(1 0 0) for methoxide decomposition: A DFT study

• Methoxide and its decomposed intermediates systematically investigate by DFT.
• Methoxide decomposition reaction on strained PdZn(1 0 0) surfaces was studied.
• Expansive strain increases activity of methoxide CH and CO bond breaking process.

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 CH and CO bond breaking process showed that expansive strain increased the activity of the PdZn(1 0 0) surface toward methoxide decomposition, but reduced its selectivity.

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