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Updated: May 2, 2026

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Published on: April 12, 2019
A DFT study of methanol dehydrogenation on the PdIn(110) surface
Jingyun Ye1, Changjun Liu, Qingfeng Ge
1School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China.
Abstract:
Methanol decomposition to CO and H(2) on PdIn(110) has been studied by following the sequential dehydrogenation steps from CH(3)OH → CH(3)O → CH(2)O → 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.
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