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Related Concept Videos

Hydrogen Bonds00:26

Hydrogen Bonds

133.3K
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....
133.3K
Hydrogen Bonds01:04

Hydrogen Bonds

14.4K
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...
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Reduction of Alkenes: Catalytic Hydrogenation02:13

Reduction of Alkenes: Catalytic Hydrogenation

14.1K
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...
14.1K
Behavior of Gas Molecules: Molecular Diffusion, Mean Free Path, and Effusion03:48

Behavior of Gas Molecules: Molecular Diffusion, Mean Free Path, and Effusion

31.3K
Although gaseous molecules travel at tremendous speeds (hundreds of meters per second), they collide with other gaseous molecules and travel in many different directions before reaching the desired target. At room temperature, a gaseous molecule will experience billions of collisions per second. The mean free path is the average distance a molecule travels between collisions. The mean free path increases with decreasing pressure; in general, the mean free path for a gaseous molecule will be...
31.3K
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation01:28

Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation

5.8K
Unlike the easy catalytic hydrogenation of an alkene double bond, hydrogenation of a benzene double bond under similar reaction conditions does not take place easily. For example, in the reduction of stilbene, the benzene ring remains unaffected while the alkene bond gets reduced. Hydrogenation of an alkene double bond is exothermic and a favorable process. In contrast, to hydrogenate the first unsaturated bond of benzene, an energy input is needed; that is, the process is endothermic. This is...
5.8K
IR Spectrum Peak Broadening: Hydrogen Bonding01:23

IR Spectrum Peak Broadening: Hydrogen Bonding

1.8K
The vibrational frequency of a bond is directly proportional to its bond strength. As a result, stronger bonds vibrate at higher frequencies, while weaker bonds vibrate at lower frequencies. The stretching vibration of the strong O–H bond in alcohols and phenols (very dilute solution or gas phase) appears as a sharp peak at 3600–3650 cm−1.
However, the extent of hydrogen bonding influences the observed stretching frequency and band broadening. Intermolecular or intramolecular...
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Hydrogen Production and Utilization in a Membrane Reactor
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Abnormal subsurface hydrogen diffusion behaviors in heterogeneous hydrogenation reactions.

Feina Zhai1, Yuanjie Li1, Yongpeng Yang1

  • 1Research Center of Heterogeneous Catalysis and Engineering Sciences, School of Chemical Engineering and Energy, Zhengzhou University, Zhengzhou 450001, China.

The Journal of Chemical Physics
|November 10, 2018
PubMed
Summary

This study reveals novel hydrogen adsorption and diffusion pathways on noble metal surfaces and subsurfaces, crucial for heterogeneous catalysis. Findings include preferred adsorption sites and lower diffusion barriers, advancing catalyst design.

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Area of Science:

  • Surface Science
  • Catalysis
  • Computational Chemistry

Background:

  • Understanding hydrogen behavior on noble metals is key for developing efficient hydrogenation catalysts.
  • Previous studies often focused on surface adsorption, with less detail on subsurface interactions.

Purpose of the Study:

  • To investigate hydrogen adsorption and diffusion on 5d noble metal surfaces and subsurfaces.
  • To develop an accurate and efficient computational approach for studying these dynamics.

Main Methods:

  • Utilized 3D potential energy surfaces (PESs) interpolated from ab initio density functional theory (DFT) calculations.
  • Examined hydrogen adsorption and diffusion on Ir, Pt, and Au (100) and (111) surfaces and subsurfaces.
  • Employed the nudged elastic band (NEB) method based on PESs.

Main Results:

  • Identified the Bridge site as the preferred adsorption site on (100) surfaces, differing from traditional Hollow sites.
  • Determined that hydrogen favors indirect pathways with lower diffusion barriers on (100) surfaces.
  • Described specific surface and subsurface diffusion pathways for (111) surfaces, including an up-down subsurface diffusion.
  • Validated the PES-based NEB method against direct NEB(DFT) calculations.

Conclusions:

  • The study provides detailed insights into hydrogen adsorption and subsurface diffusion on noble metals.
  • The developed PES-based approach offers a highly accurate and efficient method for future catalytic dynamics studies.