Decomposition of methanol-d4 on a thin film of Al2O3/NiAl(100) under near-ambient-pressure conditions

Guan Jr Liao, Wen Hao Hsueh, Yu Hsiang Yen, Yi Chan Shih, Chia Hsin Wang, Jeng Han Wang*, Meng Fan Luo*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

We have studied the decomposition of methanol-d4 on thin film Al2O3/NiAl(100) under near-ambient-pressure conditions, with varied surface-probe techniques and calculations based on density-functional theory. Methanol-d4 neither adsorbed nor reacted on Al2O3/NiAl(100) at 400 K under ultrahigh vacuum conditions, whereas they dehydrogenated, largely to methoxy-d3 (CD3O*, * denoting adsorbates) and formaldehyde-d2 (CD2O*), on the surface when the methanol-d4 partial pressure was increased to 10−3 mbar and above. The dehydrogenation was facilitated by hydroxyl (OH* or OD*) from the dissociation of little co-adsorbed water; a small fraction of CD2O* interacted further with OH* (OD*) to form, via intermediate CD2OOH* (CD2OOD*), formic acid (DCOOH* or DCOOD*). A few surface carbonates were also yielded, likely on the defect sites of Al2O3/NiAl(100). The results suggest that alumina not only supports metal clusters but also participates in reactions under realistic catalytic conditions. One may consider accordingly the multiple functions of alumina while designing ideal catalysts.

Original languageEnglish
Article number174707
JournalJournal of Chemical Physics
Volume158
Issue number17
DOIs
Publication statusPublished - 2023 May 7

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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