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

Metallic Solids02:37

Metallic Solids

21.1K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
21.1K
Ionic Crystal Structures02:42

Ionic Crystal Structures

18.8K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
18.8K
Molecular Models02:00

Molecular Models

44.2K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
44.2K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

31.2K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
31.2K
Molecular and Ionic Solids02:54

Molecular and Ionic Solids

20.5K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
20.5K
Network Covalent Solids02:18

Network Covalent Solids

16.3K
Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
16.3K

You might also read

Related Articles

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

Sort by
Same author

Effects of Biotin on a Fluorescein-Based Photosensitizer Revealed by Multiscale Computational Modeling.

Chemistry (Weinheim an der Bergstrasse, Germany)·2026
Same author

Photocatalytic Ammonia Synthesis using Fe-Based MOFs: The Role of Ligand Functionalization.

Journal of the American Chemical Society·2026
Same author

Toward Efficient Hydrogen Production: Impact of Solid Solution of Tungsten on Nickel-Iron Hydroxide OER Catalysts.

ACS catalysis·2026
Same author

A reduced NiGraf metal organic alloy in the hydrogenation of nitrobenzene to aniline: a computational analysis.

Nanoscale·2026
Same author

Computational modeling and experimental validation of the interaction between tumor biomarker mesothelin and an engineered targeting protein with therapeutic activity.

Protein science : a publication of the Protein Society·2025
Same author

Copper oxide nanoparticles as delivery vehicles for different Pt(II)-drugs: experimental and theoretical evaluation.

Journal of materials chemistry. B·2025

Related Experiment Video

Updated: Feb 25, 2026

In situ Grazing Incidence Small Angle X-ray Scattering on Roll-To-Roll Coating of Organic Solar Cells with Laboratory X-ray Instrumentation
06:49

In situ Grazing Incidence Small Angle X-ray Scattering on Roll-To-Roll Coating of Organic Solar Cells with Laboratory X-ray Instrumentation

Published on: March 2, 2021

6.8K

Practical Cluster Models for a Layered β-NiOOH Material.

Valeria Butera1, Maytal Caspary Toroker2

  • 1Department of Materials Science and Engineering, Technion-Israel Institute of Technology, Haifa 3200003, Israel. valeria.butera@unical.it.

Materials (Basel, Switzerland)
|August 5, 2017
PubMed
Summary

New cluster models for nickel oxide (NiOx) show promise for studying the oxygen evolution reaction (OER). These models, using magnesium effective core potentials, accurately predict the high energy cost of the initial water deprotonation step, a key OER limitation.

Keywords:
ECPscluster modelsdensity functional theory (DFT)nickel oxideswater splitting

More Related Videos

Assessment of Boron Doped Diamond Electrode Quality and Application to In Situ Modification of Local pH by Water Electrolysis
13:09

Assessment of Boron Doped Diamond Electrode Quality and Application to In Situ Modification of Local pH by Water Electrolysis

Published on: January 6, 2016

15.4K
Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
11:10

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

Published on: May 23, 2018

12.5K

Related Experiment Videos

Last Updated: Feb 25, 2026

In situ Grazing Incidence Small Angle X-ray Scattering on Roll-To-Roll Coating of Organic Solar Cells with Laboratory X-ray Instrumentation
06:49

In situ Grazing Incidence Small Angle X-ray Scattering on Roll-To-Roll Coating of Organic Solar Cells with Laboratory X-ray Instrumentation

Published on: March 2, 2021

6.8K
Assessment of Boron Doped Diamond Electrode Quality and Application to In Situ Modification of Local pH by Water Electrolysis
13:09

Assessment of Boron Doped Diamond Electrode Quality and Application to In Situ Modification of Local pH by Water Electrolysis

Published on: January 6, 2016

15.4K
Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
11:10

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

Published on: May 23, 2018

12.5K

Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Nickel oxide (NiOx) materials are abundant, stable, and exhibit high oxygen evolution reaction (OER) activity, making them attractive alternatives to expensive catalysts like Iridium dioxide (IrO₂) and Ruthenium dioxide (RuO₂).
  • Previous theoretical studies on the active phase, beta-nickel oxyhydroxide (β-NiOOH), primarily employed density functional theory with periodic slab models.
  • Cluster models offer a viable approach for investigating the structural, electronic, and catalytic properties of β-NiOOH, including its OER performance.

Purpose of the Study:

  • To develop and present novel cluster models for the surface of β-NiOOH.
  • To evaluate the efficacy of these cluster models, specifically employing magnesium (Mg) effective core potentials (ECPs) for embedding, in simulating the OER process.
  • To investigate the energy landscape of water adsorption and deprotonation on β-NiOOH surfaces using the developed cluster models.

Main Methods:

  • Development of new cluster models for β-NiOOH surface.
  • Implementation of Mg ECPs to mimic neighboring atom cores, offering an improved embedding strategy compared to hydrogen saturation or other atomic ECPs.
  • Calculation of adsorption and deprotonation energies for water molecules on the β-NiOOH surface to assess OER energetics.

Main Results:

  • The developed cluster embedding procedure using Mg ECPs is shown to be superior for modeling β-NiOOH.
  • Layered materials like β-NiOOH are susceptible to geometrical distortion, necessitating careful selection of embedding methods in cluster approaches.
  • Calculations confirm that the initial water deprotonation step in the OER pathway requires significant energy, consistent with previous slab model findings.
  • High adsorption energies for water and hydroxyl groups were observed, indicating that the first deprotonation step is a rate-limiting factor for the overall OER efficiency.

Conclusions:

  • The novel cluster models with Mg ECPs provide a robust and accurate method for studying the OER activity of β-NiOOH.
  • The findings highlight the critical role of the initial deprotonation step as a bottleneck in the OER mechanism on NiOx catalysts.
  • This work validates the utility of cluster models for understanding complex catalytic reactions and provides insights into optimizing NiOx-based OER catalysts.