Related Experiment Video
Updated: May 17, 2026

Surface Functionalization of Metal-Organic Frameworks for Improved Moisture Resistance
Published on: September 5, 2018
On the stabilization mechanisms of organic functional groups on ZnO surfaces
Ney Henrique Moreira1, Adriel Domıinguez, Thomas Frauenheim
1Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359, Bremen, Germany.
Abstract:
Density functional theory (DFT) calculations have been employed to investigate the interaction between ZnO-(101[combining macron]0) and (12[combining macron]10) surfaces and organic functional groups. We analyze the influence of the surface coverage on the geometries and binding energies under a dry environment. Our calculations show that coverages θ = 1 ML are favored under ligand-rich conditions and a dry environment. However, based on thermodynamic considerations we suggest that these ligands may not be stable against adsorption of liquid water and water vapor.
Related Concept Videos
Diazonium Group Substitution: –OH and –H
Introduction to Functional Groups
Functional groups are group of atoms with specific chemical properties that occur within organic molecules and sometimes denoted as “R”. Functional groups are found along the carbon backbone of macromolecules can form chains or rings of carbon atoms. Functional groups can “functionalize” a compound by enabling it to adopt different physical and chemical properties.
Types of common functional groups
The table below summarizes some of the major functional groups in organic chemistry. (The...
Ziegler–Natta Chain-Growth Polymerization: Overview
SN2 Reaction: Mechanism
The presence of the more electronegative halogen in the substrate creates a polarized carbon-halide bond. The halide pulls the electron cloud generating an electrophilic center at the carbon atom. Thus, the carbon atom carries a partial positive charge while the halide has a...
ortho–para-Directing Activators: –CH3, –OH, –⁠NH2, –OCH3
Radical Reactivity: Steric Effects
Along with electronic factors, steric factors also account...
