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  • Impact of surface steps and oxygen pre-coverage on the adsorption of methylamine on gold.

Impact of surface steps and oxygen pre-coverage on the adsorption of methylamine on gold.

Physical chemistry chemical physics : PCCP (2013-02-21)
April D Lewoczko, Joseph J BelBruno
ABSTRACT

Using density functional theory calculations, we report on the adsorption of methylamine on gold and compare its adsorption to a selection of alkylamines, methanol and methanethiol. On the (111) surface, the amines, thiol and alcohol bind in the ontop site with a preference over hollow and bridge sites of 0.3 eV, 0.2 eV and 0.1 eV for methylamine, methanethiol and methanol, respectively. The effect of steps is considered on the (211) surface of gold and we find that methylamine adsorbs 0.2 eV more strongly in the step ontop site of the surface than on the (111) surface. For oxygen atom pre-coverages of 0.04-0.25 ML on the (111) surface, we find cooperative adsorption of amines and oxygen atoms. The energetic costs of adsorbate tilt from the surface normal and of rotation about the gold-heteroatom bond are compared among the studied surfaces and conditions.

MATERIALS
Product Number
Brand
Product Description

Sigma-Aldrich
Methylamine solution, 2.0 M in THF
Sigma-Aldrich
Methylamine-13C hydrochloride, 99 atom % 13C
Sigma-Aldrich
Methylamine solution, 33 wt. % in absolute ethanol ((denatured with 1% toluene))
Sigma-Aldrich
Methylamine solution, 2.0 M in methanol
Sigma-Aldrich
Methylamine solution, 40 wt. % in H2O
Sigma-Aldrich
Methylamine-15N hydrochloride, 98 atom % 15N
Sigma-Aldrich
Methylamine hydrochloride, ≥98%