A DFT study of methanol dehydrogenation on the PdIn(110) surface

Jingyun Ye, Changjun Liu, Qingfeng Ge

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

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 languageEnglish (US)
Pages (from-to)16660-16667
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number48
DOIs
StatePublished - Dec 28 2012

Fingerprint

Dive into the research topics of 'A DFT study of methanol dehydrogenation on the PdIn(110) surface'. Together they form a unique fingerprint.

Cite this