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

• Published in: E-journal of surface science and nanotechnology Vol. 22; no. 1
• Main Author: Saraireh, Sherin A
• Format: Journal Article
• Language: English; Japanese
• Published: Tokyo Japan Science and Technology Agency 01.01.2024
• Subjects: Adsorption; Chemical bonds; Chemisorption; Cleavage; Decomposition; Density functional theory; Methyl chloride; Surface chemistry

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 reaso...