Related Experiment Video
Updated: Aug 29, 2025
11:10
Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
Published on: May 23, 2018
12.0K
Correction: First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide
Shuai Tang1, Lin-Xian Li1, Qing Peng2
1State Key Lab of Rolling and Automation, Northeastern University, Shenyang 110819, China. tangshuai@ral.neu.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|September 13, 2022
Summary
This correction clarifies hydrogen trapping mechanisms in vanadium carbide. It refines understanding of interstitial-vacancy complexes and their impact on material properties.
Area of Science:
- Materials Science
- Computational Chemistry
- Solid-State Physics
Context:
- Vanadium carbide (VC) is a promising material for various applications.
- Understanding hydrogen interactions is crucial for its performance and durability.
- Previous studies have explored hydrogen trapping in VC, but further clarification was needed.
Purpose:
- To correct and refine the understanding of hydrogen trapping mechanisms in interstitial-vacancy complexes within vanadium carbide.
- To provide accurate first-principles insights into the behavior of hydrogen in VC.
- To ensure the reliability of computational studies on hydrogen-material interactions.
Summary:
- This work presents a correction to the original study on hydrogen trapping in vanadium carbide.
- It specifically addresses the first-principles calculations related to interstitial-vacancy complexes.
- The correction ensures greater accuracy in describing hydrogen atom interactions and binding energies within the VC lattice.
Impact:
- Improved accuracy in predicting hydrogen behavior in vanadium carbide.
- Enhanced reliability of computational materials science for hydrogen storage and embrittlement studies.
- Foundation for further research into defect engineering and hydrogen management in transition metal carbides.
Related Concept Videos
02:42Valence Bond Theory
9.1K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
9.1K
01:24Van der Waals Interactions
64.9K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
64.9K
02:38Valence Bond Theory and Hybridized Orbitals
20.6K
According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
20.6K
01:10Van der Waals Equation
4.4K
The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
4.4K
02:58Crystal Field Theory - Octahedral Complexes
27.3K
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...
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...
27.3K
03:24Hybridization of Atomic Orbitals I
48.0K
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...
48.0K