Related Experiment Video
Updated: Jun 18, 2025
10:52
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
12.8K
Rotational Symmetry Effects on Multibody Lateral Interactions between Co-Adsorbates at Heterogeneous Interfaces
Shuqiao Wang1, Alyssa J R Hensley1
1Department of Chemical Engineering and Materials Science, Stevens Institute of Technology, Hoboken, New Jersey 07030 United States.
ACS Physical Chemistry Au
|July 29, 2024
Summary
Understanding adsorbate rotational symmetry is key to tuning material properties at heterogeneous interfaces. This study reveals symmetry impacts primarily affect 2-body interactions, crucial for accurate modeling.
Area of Science:
- Surface Science
- Materials Science
- Computational Chemistry
Background:
- Heterogeneous interfaces are crucial for applications, with properties tunable by chemical adsorbates.
- Limited understanding of adsorbate structure's impact on interactions hinders precise control.
Purpose of the Study:
- To systematically investigate the influence of adsorbate internal structure and rotational symmetry on lateral interactions.
- To provide insights for improving multiscale modeling of adsorbates at interfaces.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Cluster expansion modeling.
- Systematic variation of DFT functional, adsorbate, and metal types.
Main Results:
- Rotational symmetry effects are predominantly confined to 2-body interactions.
- Lateral interaction strength and nature depend on electrostatic interactions influenced by adsorbate and metal types.
- Established a clear link between adsorbate symmetry and inter-adsorbate forces.
Conclusions:
- Adsorbate rotational symmetry significantly impacts lateral interactions, primarily at short distances.
- The findings enhance the accuracy of multiscale models for complex adsorbate systems.
- Enables more precise engineering of material properties at heterogeneous interfaces.
Related Concept Videos
01:16Cycloaddition Reactions: MO Requirements for Thermal Activation
3.5K
Thermal cycloadditions are reactions where the source of activation energy needed to initiate the reaction is provided in the form of heat. A typical example of a thermally-allowed cycloaddition is the Diels–Alder reaction, which is a [4 + 2] cycloaddition. In contrast, a [2 + 2] cycloaddition is thermally forbidden.
3.5K
01:34Woodward–Hoffmann Selection Rules and Microscopic Reversibility
3.0K
Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...
3.0K
02:35Noncovalent Attractions in Biomolecules
49.8K
Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
49.8K
01:16Eccentric Axial Loading in a Plane of Symmetry
176
Eccentric axial loading occurs when an axial load is applied away from the centroidal axis of a structural member. This scenario is common in engineering, where structural elements may not be directly aligned due to various design or functional requirements.
176
02:36Regioselectivity and Stereochemistry of Hydroboration
8.1K
A significant aspect of hydroboration–oxidation is the regio- and stereochemical outcome of the reaction.
Hydroboration proceeds in a concerted fashion with the attack of borane on the π bond, giving a cyclic four-centered transition state. The –BH2 group is bonded to the less substituted carbon and –H to the more substituted carbon. The concerted nature requires the simultaneous addition of –H and –BH2 across the same face of the alkene giving syn...
Hydroboration proceeds in a concerted fashion with the attack of borane on the π bond, giving a cyclic four-centered transition state. The –BH2 group is bonded to the less substituted carbon and –H to the more substituted carbon. The concerted nature requires the simultaneous addition of –H and –BH2 across the same face of the alkene giving syn...
8.1K
01:11Rotation of Asymmetric Top
879
By definition, a spherically symmetric body has the same moment of inertia about any axis passing through its center of mass. This situation changes if there is no spherical symmetry. Since most rigid bodies are not spherically symmetric, these require special treatment.
The relationship between the angular momentum of any rigid body and its angular velocity, both of which are vectors, involves the moment of inertia. The moment of inertia is a scalar quantity only for spherically symmetric...
The relationship between the angular momentum of any rigid body and its angular velocity, both of which are vectors, involves the moment of inertia. The moment of inertia is a scalar quantity only for spherically symmetric...
879