Nano-scale Interaction of Chloromethane (CH₃Cl) with the Fe(110) Surface; A van der Waals Calculation

Abstract

A report of nano-scale interaction of chloromethane (methyl chloride) (CH₃Cl) with the Fe(110) surface; van der Waals density functional theory (DFT) study. Physisorption of a CH₃Cl molecule via changing the site and orientation of the molecule was studied on the Fe(100) surface using DFT. All reasonable molecular and dissociative adsorption routes of the CH₃Cl molecule on the Fe(100) surface have been systematically investigated. Molecular adsorption was considered on four different surface sites with different orientations with Cl, C, and H atoms toward and away from the surface. Chemisorption was considered by decomposition of CH₃Cl into a methyl (CH₃) group and a Cl atom via a cleavage of the C–Cl bond and by decomposition into a CH₂Cl group and a H atom via a cleavage one of the C–H bonds. Chemisorption produces a greater degree of bonding than physisorption.