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Related Concept Videos

Hydrogen Bonds01:04

Hydrogen Bonds

8.0K
A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
8.0K
Reduction of Alkenes: Catalytic Hydrogenation02:13

Reduction of Alkenes: Catalytic Hydrogenation

11.8K
Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
11.8K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.2K
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...
26.2K
Metal-Ligand Bonds02:51

Metal-Ligand Bonds

20.6K
The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
20.6K
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation02:17

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

3.2K
Catalytic hydrogenation of alkenes is a transition-metal catalyzed reduction of the double bond using molecular hydrogen to give alkanes. The mode of hydrogen addition follows syn stereochemistry.
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
3.2K
Properties of Transition Metals02:58

Properties of Transition Metals

25.1K
Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
25.1K

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Related Experiment Video

Updated: Jun 5, 2025

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

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Atomic Hydrogen Interaction with Transition Metal Surfaces: A High-Throughput Computational Study.

Miquel Allés1, Ling Meng1, Ismael Beltrán1

  • 1Departament de Ciència de Materials i Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1-11, Barcelona 08028, Spain.

The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|December 5, 2024
PubMed
Summary
This summary is machine-generated.

This study reveals transition metal surfaces either favor hydrogen dissociation or H2 adsorption. Computational models show trends in hydrogen interaction, aiding catalyst design for key industrial reactions.

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Hydrogen Charging of Aluminum using Friction in Water
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Hydrogen Charging of Aluminum using Friction in Water
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Area of Science:

  • Surface Science
  • Computational Chemistry
  • Materials Science
  • Catalysis

Background:

  • Hydrogen adatoms are crucial in transition metal (TM) catalyzed reactions like the Haber-Bosch process.
  • Understanding metal-hydrogen interactions at the atomic level is essential for catalyst improvement.
  • First-principles calculations on realistic models are key to achieving this atomistic knowledge.

Purpose of the Study:

  • To evaluate hydrogen interaction with low-coverage, stable surfaces of various transition metals.
  • To investigate hydrogen adsorption and dissociation behavior on different TM surface structures.
  • To identify descriptors for predicting hydrogen interaction strength and trends.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Studied low-coverage hydrogen interaction on 81 stable surfaces across 27 BCC, FCC, and HCP transition metals.
  • Analyzed adsorption energies, heights, and correlated them with electronic descriptors like the d-band center.

Main Results:

  • TM surfaces were classified into two groups: those favoring H2 dissociation and those favoring H2 adsorption without dissociation (typically late TMs with d10 configuration).
  • Hydrogen adatoms were found at heights of approximately 0.5 or 1.0 Å on dissociating surfaces.
  • The d-band center showed a strong linear correlation with H adsorption energies, particularly for FCC and HCP surfaces (MAE of 0.15 eV).
  • A theoretical volcano plot based on Gibbs free adsorption energies indicated FCC TMs are optimal, though Pt's peak performance was shifted by dispersive forces.
  • The computational volcano plot correlated qualitatively, but not quantitatively, with experimental catalytic activity data.

Conclusions:

  • The study provides a comprehensive atomistic understanding of metal-hydrogen interactions across a wide range of transition metals.
  • Identified key trends and descriptors (d-band center) for hydrogen interaction, useful for computational screening of catalysts.
  • While computationally derived volcano plots offer qualitative insights, quantitative prediction of catalytic performance requires further refinement.