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

Globular and Fibrous Proteins02:21

Globular and Fibrous Proteins

43.9K
Many proteins can be classified into two distinct subtypes - globular or fibrous. These two types differ in their shapes and solubilities.
Globular proteins are also known as spheroproteins and typically are approximately round in shape. They contain a mix of amino acid types and contain differing sequences in their primary structures. Globular proteins have many different functions, such as enzymes, cellular messengers, and molecular transporters. These roles often require the proteins to be...
43.9K
X-ray Crystallography02:18

X-ray Crystallography

24.0K
The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
24.0K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

27.0K
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...
27.0K
Gene Families01:57

Gene Families

8.9K
Gene families consist of groups of genes proposed to have originated from a common ancestor. Typically these arise through events in which a gene or genes are mistakenly duplicated during cell division. Unlike their parent genes (which are subject to selection pressure to maintain function), these gene copies do not need to preserve their sequences and may evolve at a relatively faster rate.
Occasionally these regions can be adapted to take on new roles within the organism, becoming novel genes...
8.9K
Protein and Protein Structure02:15

Protein and Protein Structure

80.0K
Proteins are one of the most abundant organic molecules in living systems and have the most diverse range of functions of all macromolecules. Proteins may be structural, regulatory, contractile, or protective. They may serve in transport, storage, or membranes; or they may be toxins or enzymes. Their structures, like their functions, vary greatly. They are all, however, amino acid polymers arranged in a linear sequence.
A protein's shape is critical to its function. For example, an enzyme...
80.0K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

10.7K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.7K

You might also read

Related Articles

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

Sort by
Same author

Two-dimensional Sc2N MXenes as efficient solid catalysts for CO2 adsorption and conversion: a density functional theory study.

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences·2026
Same author

A density functional theory study of thermally activated water splitting on the CuWO4 (010) surface.

The Journal of chemical physics·2025
Same author

Vacancy Ordering in Fe-Deficient Iron Sulfide with the NiAs-Type Structure.

The journal of physical chemistry. C, Nanomaterials and interfaces·2025
Same author

Thermodynamics of hydrogen adsorption on ruthenium <i>fcc</i> surfaces: a density functional theory study.

Physical chemistry chemical physics : PCCP·2025
Same author

Water Is Cool: Advanced Phonon Dynamics in Ice Ih and Ice XI via Machine Learning Potentials and Quantum Nuclear Vibrations.

Journal of chemical theory and computation·2025
Same author

Dissociation of Hydrogen and Formation of Water at the (010) and (111) Surfaces of Orthorhombic FeNbO<sub>4</sub>.

Chemphyschem : a European journal of chemical physics and physical chemistry·2025

Related Experiment Video

Updated: Aug 10, 2025

Niobium Oxide Films Deposited by Reactive Sputtering: Effect of Oxygen Flow Rate
08:23

Niobium Oxide Films Deposited by Reactive Sputtering: Effect of Oxygen Flow Rate

Published on: September 28, 2019

7.5K

Oxygen diffusion in the orthorhombic FeNbO4 material: a computational study.

Xingyu Wang1, David Santos-Carballal1, Nora H de Leeuw1

  • 1School of Chemistry, University of Leeds, Leeds, LS2 9JT, UK. n.h.deleeuw@leeds.ac.uk.

Physical Chemistry Chemical Physics : PCCP
|February 15, 2023
PubMed
Summary

Computational studies reveal an ordered structure of orthorhombic iron niobate (o-FeNbO4) dominates, crucial for understanding its potential as a catalytic electrode material. Oxygen vacancies enhance diffusion, impacting performance.

More Related Videos

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
06:44

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing

Published on: June 9, 2023

3.2K
Chemical Synthesis of Porous Barium Titanate Thin Film and Thermal Stabilization of Ferroelectric Phase by Porosity-Induced Strain
08:00

Chemical Synthesis of Porous Barium Titanate Thin Film and Thermal Stabilization of Ferroelectric Phase by Porosity-Induced Strain

Published on: March 27, 2018

11.1K

Related Experiment Videos

Last Updated: Aug 10, 2025

Niobium Oxide Films Deposited by Reactive Sputtering: Effect of Oxygen Flow Rate
08:23

Niobium Oxide Films Deposited by Reactive Sputtering: Effect of Oxygen Flow Rate

Published on: September 28, 2019

7.5K
Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
06:44

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing

Published on: June 9, 2023

3.2K
Chemical Synthesis of Porous Barium Titanate Thin Film and Thermal Stabilization of Ferroelectric Phase by Porosity-Induced Strain
08:00

Chemical Synthesis of Porous Barium Titanate Thin Film and Thermal Stabilization of Ferroelectric Phase by Porosity-Induced Strain

Published on: March 27, 2018

11.1K

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Physics

Background:

  • ABO4-type materials are promising for luminescence and photocatalysis.
  • Orthorhombic iron niobate (o-FeNbO4) shows potential for catalytic electrodes.
  • Computational simulation of o-FeNbO4 is challenging due to its disordered nature.

Purpose of the Study:

  • To computationally investigate the ordered structure of o-FeNbO4.
  • To determine the bulk properties and oxygen diffusion pathways in o-FeNbO4.
  • To assess the impact of disorder and vacancies on o-FeNbO4 properties for electrode applications.

Main Methods:

  • Force field parameter validation using GULP code.
  • Analysis of cation disorder probabilities in supercells.
  • Density Functional Theory (DFT) calculations for bulk properties.
  • Simulation of oxygen diffusion pathways in stoichiometric and non-stoichiometric structures.

Main Results:

  • An ordered configuration of stoichiometric o-FeNbO4 was identified as dominant.
  • DFT calculations showed bulk properties comparable to monoclinic FeNbO4.
  • Oxygen vacancies were found to enhance oxygen diffusion.
  • Lattice distribution of Fe and Nb influences diffusion energy barriers.

Conclusions:

  • The study provides insights into the dominant ordered structure of o-FeNbO4.
  • Computational methods were validated for simulating disordered materials.
  • Oxygen mobility in o-FeNbO4 is influenced by vacancies and cation distribution, critical for electrode applications.