Langmuir. 2017 Sep 05;33(35):8716-8723. doi: 10.1021/acs.langmuir.7b00872. Epub 2017 Jun 02.

Adsorption of Homotrifunctional 1,2,3-Benzenetriol on a Ge(100)-2 × 1 Surface.

Langmuir : the ACS journal of surfaces and colloids

Tania E Sandoval, Stacey F Bent

PMID: 28574269 DOI: 10.1021/acs.langmuir.7b00872

Abstract

The adsorption of the homotrifunctional 1,2,3-benzenetriol on Ge(100)-2 × 1 has been investigated by density functional theory calculations, Fourier transform infrared spectroscopy, and X-ray-photoelectron spectroscopy. The results show that the adsorption can occur through OH dissociation of all three hydroxyl groups, and that all three reaction pathways are kinetically and thermodynamically favorable. A coverage-dependent analysis shows that at low coverage, the molecule reacts to form a mix of trifold and dually bound adsorbates. As the coverage increases, the reactions are limited to dissociative adsorption through single and dual attachments. Calculations on the three possible dually bound configurations further reveals that the dissociative adsorption of the third hydroxyl group is limited by geometrical constraints to only two reaction channels. Finally, the proximity between OH-groups in the molecule favors intra- and intermolecular hydrogen bonding, which stabilizes singly and dually bound adsorbate configurations and limits the reactivity of the functional groups.

Publication Types

• Journal Article
• Research Support, U.S. Gov't, Non-P.H.S.