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.