Abstract
Methanol decomposition to CO and H 2 on PdIn(110) has been studied by following the sequential dehydrogenation steps from CH 3OH → CH 3O → CH 2O → CHO → CO using density functional theory slab calculations. The first three of the four elementary steps are strongly endothermic. The last step, i.e., CHO → CO + H, is almost thermal neutral. We also examined the effect of considering van der Waals interaction on the reaction energy and activation barrier of each elementary step by using the optB88-vdW and optB86b-vdW functionals. Our results show that both overall reaction energy and activation barrier were reduced by including van der Waals interactions but the qualitative picture remains unchanged.
Original language | English (US) |
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Pages (from-to) | 16660-16667 |
Number of pages | 8 |
Journal | Physical Chemistry Chemical Physics |
Volume | 14 |
Issue number | 48 |
DOIs | |
State | Published - Dec 28 2012 |