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Bonding in Metals

Bonding in Metals

Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”.

Cycloaddition Reactions: MO Requirements for Thermal Activation

Cycloaddition Reactions: MO Requirements for Thermal Activation

Thermal cycloadditions are reactions where the source of activation energy needed to initiate the reaction is provided in the form of heat. A typical example of a thermally-allowed cycloaddition is the Diels–Alder reaction, which is a [4 + 2] cycloaddition. In contrast, a [2 + 2] cycloaddition is thermally forbidden.

2° Amines to N-Nitrosamines: Reaction with NaNO2

2° Amines to N-Nitrosamines: Reaction with NaNO₂

Secondary amines react with nitrous acid to form N-nitrosamines, as depicted in Figure 1. Nitrous acid, a weak and unstable acid, is formed in situ from an aqueous solution of sodium nitrite and strong acids, such as hydrochloric acid or sulfuric acid, in cold conditions. In the presence of an acid, the nitrous acid gets protonated. The subsequent loss of water results in the formation of the electrophile known as nitrosonium ion.

Nitriles to Amines: LiAlH4 Reduction

Nitriles to Amines: LiAlH₄ Reduction

Nitriles are reduced to amines in the presence of strong reducing agents like lithium aluminum hydride through a typical nucleophilic acyl substitution. The reaction requires two equivalents of the reducing agent. The reducing agent acts as a source of hydride ions.
As shown below, the mechanism involves three steps. Firstly, the hydride ion acting as a nucleophile attacks the nitrile carbon to form an anion. In the second step, a second equivalent of the hydride ion attacks the anion to...

Metal-Ligand Bonds

Metal-Ligand Bonds

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...

Network Covalent Solids

Network Covalent Solids

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...

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Related Experiment Video

Updated: Aug 16, 2025

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production

Published on: December 6, 2021

Exploring the Optimal Alloy for Nitrogen Activation by Combining Bayesian Optimization with Density Functional Theory

Kazuki Okazawa¹, Yuta Tsuji², Keita Kurino¹

¹Institute for Materials Chemistry and Engineering and IRCCS, Kyushu University, Nishi-ku, Fukuoka819-0395, Japan.

|December 19, 2022

Summary

Researchers used Bayesian optimization and density functional theory to find the best binary alloy catalysts for nitrogen activation. This approach efficiently identified optimal catalysts, significantly improving upon random search methods.

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Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production

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Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials

Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials

Published on: May 15, 2015

Area of Science:

Catalysis
Materials Science
Computational Chemistry

Background:

Binary alloy catalysts show promise for enhanced activity in nitrogen activation compared to monometallic catalysts.
The vast number of possible binary alloy combinations makes identifying optimal catalysts challenging.

Purpose of the Study:

To efficiently search for and identify optimal binary alloy catalysts for nitrogen activation reactions.
To compare the efficiency of Bayesian optimization with random search for catalyst discovery.

Main Methods:

Utilizing a combination of Bayesian optimization and density functional theory (DFT) calculations.
Evaluating catalyst performance based on surface energy and reaction heat for nitrogen dissociation.

Main Results:

Bayesian optimization identified a binary alloy catalyst with a surface energy of approximately 0.2 eV/Å².
The optimal catalyst exhibited a low reaction heat for the critical N≡N bond dissociation step.
The Bayesian optimization approach proved more efficient than random search in discovering effective catalysts.

Conclusions:

Bayesian optimization combined with DFT is an effective strategy for accelerating the discovery of advanced binary alloy catalysts.
The identified optimal catalyst offers a promising pathway for efficient nitrogen activation.
This methodology significantly reduces the search space for optimal catalyst design.