Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

2.0K
The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
2.0K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

35.7K
sp3d and sp3d 2 Hybridization
35.7K
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.1K
Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
1.1K
Hydrogen Bonds00:26

Hydrogen Bonds

127.5K
Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
127.5K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

51.7K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
51.7K
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

1.1K
In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
1.1K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Smarter Data: Rethinking Data Generation for Machine Learning Potentials in Heterogeneous Catalysis.

JACS Au·2026
Same author

Automated High-Throughput Virtual Screening of Catalysts via Templated Organic Reaction Pathway Construction: A Case Study on Suzuki-Miyaura Coupling Reaction.

Journal of the American Chemical Society·2026
Same author

Anisotropic Amorphization of Black Titania.

Journal of the American Chemical Society·2026
Same author

The actual Co(10-12) surface structure and CO activation.

Nature communications·2026
Same author

Pd-N-C shelled Pd nanoparticle catalysts for high-performance hydrogen peroxide electrosynthesis.

Chemical science·2026
Same author

Linear-Scaling and Memory-Efficient Implementation of van-der-Waals Interaction (DFT-D3) for Large Systems.

Journal of chemical theory and computation·2026
Same journal

Revisiting, Understanding, and Tailoring the Evolution in the Nature of Phase Transitions in Rare-Earth RE<sub>2</sub>In Alloys.

The journal of physical chemistry letters·2026
Same journal

Room-Temperature Quasi-CW Random Lasing in a Tin-Perovskite Ultrathin Film.

The journal of physical chemistry letters·2026
Same journal

Emerging Electride Behavior and Metallization in Molecular Hydrogen under High Pressure.

The journal of physical chemistry letters·2026
Same journal

Surface Electrochemistry of Au(111) in Acetonitrile Based Electrolytes: Formation of a Solvent Related Adsorbed Layer.

The journal of physical chemistry letters·2026
Same journal

Asymmetric Hydration Shell Reveals Interfacial TFSI Organization in Imidazolium Ionic Liquid Films.

The journal of physical chemistry letters·2026
Same journal

Turning 3D Molecular Crystals into 2D Moiré Superlattices with Properties Born Out of Bonding at the Angularly Stacked Interfaces.

The journal of physical chemistry letters·2026
See all related articles

Related Experiment Video

Updated: Oct 15, 2025

Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
12:08

Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes

Published on: June 24, 2022

3.7K

Hydrogen Coupling on Platinum Using Artificial Neural Network Potentials and DFT.

Peter S Rice1, Zhi-Pan Liu2, P Hu1

  • 1School of Chemistry and Chemical Engineering, The Queen's University of Belfast, Belfast BT9 5AG, Northern Ireland.

The Journal of Physical Chemistry Letters
|October 27, 2021
PubMed
Summary
This summary is machine-generated.

Understanding solid-liquid interfaces is difficult. This study uses a high-dimensional neural network potential to simulate hydrogen evolution reactions on platinum, revealing coverage-dependent mechanisms.

More Related Videos

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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

13.0K
Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
14:11

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Published on: March 29, 2016

27.1K

Related Experiment Videos

Last Updated: Oct 15, 2025

Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
12:08

Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes

Published on: June 24, 2022

3.7K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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

13.0K
Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
14:11

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Published on: March 29, 2016

27.1K

Area of Science:

  • Computational Chemistry
  • Surface Science
  • Electrochemistry

Background:

  • Reactions at solid-liquid interfaces are difficult to study experimentally at atomic resolution.
  • Key features like free energy barriers and intermediate structures remain largely unknown.
  • Understanding these interfaces is crucial for catalyst development.

Purpose of the Study:

  • To develop and apply a high-dimensional neural network (HDNN) potential for simulating hydrogen evolution at the HCl(aq)/Pt(111) interface.
  • To explicitly account for adsorbate-adsorbate, adsorbate-solvent, and ion solvation interactions.
  • To elucidate the atomistic details and mechanistic pathways of hydrogen evolution.

Main Methods:

  • Construction and utilization of a high-dimensional neural network (HDNN) potential.
  • Long time-scale molecular dynamics (MD) simulations.
  • Umbrella sampling to extract free energy profiles for Tafel and Heyrovsky pathways.

Main Results:

  • MD simulations revealed coadsorbed H_ad/H_2O_ad on the Pt(111) surface.
  • Free energy profiles indicated that the preferential hydrogen evolution mechanism (Tafel vs. Heyrovsky) depends on surface coverage.
  • Demonstrated the dual mechanistic nature of hydrogen evolution reaction (HER) on Pt(111).

Conclusions:

  • The study highlights the critical role of solvent-substrate interactions in catalytic processes.
  • Findings suggest that controlling these interactions is key for designing advanced catalysts beyond platinum.
  • Provides atomistic insights into the challenging field of interfacial reactions.