Adsorption of methanol, formaldehyde and formic acid on the Si(100)-2 × 1 surface: A computational study

X. Lu*, Q. Zhang, Ming-Chang Lin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

85 Scopus citations

Abstract

The adsorption of methanol, formaldehyde and formic acid on the Si(100)-2 1 surface have been investigated by means of first-principles density functional cluster model calculations and ab initio ONIOM calculations. The dissociative adsorption of methanol on the Si(100) surface takes place readily, giving rise to Si-OCH3 and Si-H surface species. The reaction, occurring barrierlessly via a stable chemisorbed state and the transition state for dissociation, is highly exothermic. The chemisorption of formaldehyde on the Si(100) surface is also barrierless and exothermic with the formation of a 4-member ring -SiCOSi- surface species. This result indicates that the carbonyl (C=O) group can undergo cycloaddition onto the Si dimer on the Si(100) surface. The dissociative chemisorption of formic acid occurs readily on the Si(100) surface with the formation of unidentate formate surface species and H adatoms. Its exothermicity is higher than 60 kcal mol-1. The vibrational frequencies of the surface species produced by the chemisorption of the three C1 molecules have been calculated and compared with the available experimental data.

Original languageEnglish
Pages (from-to)2156-2161
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume3
Issue number11
DOIs
StatePublished - 11 Aug 2001

Fingerprint Dive into the research topics of 'Adsorption of methanol, formaldehyde and formic acid on the Si(100)-2 × 1 surface: A computational study'. Together they form a unique fingerprint.

Cite this