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Related Concept Videos

Radical Substitution: Hydrogenolysis of Alkyl Halides with Tributyltin Hydride01:26

Radical Substitution: Hydrogenolysis of Alkyl Halides with Tributyltin Hydride

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Radical substitution reactions can be used to remove functional groups from molecules. The hydrogenolysis of alkyl halides is one such reaction, where the weak Sn–H bond in tributyltin hydride reacts with alkyl halides to form alkanes. Here, the reagent Bu3SnH yields tributyltin halide as a byproduct.
The bonds formed in this reaction are stronger than the bonds broken, making it energetically favorable. The reaction follows a radical chain mechanism similar to radical halogenation reactions,...
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Reduction of Alkenes: Catalytic Hydrogenation02:13

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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...
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Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation01:28

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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...
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Phase Transitions: Sublimation and Deposition02:33

Phase Transitions: Sublimation and Deposition

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Some solids can transition directly into the gaseous state, bypassing the liquid state, via a process known as sublimation. At room temperature and standard pressure, a piece of dry ice (solid CO2) sublimes, appearing to gradually disappear without ever forming any liquid. Snow and ice sublimate at temperatures below the melting point of water, a slow process that may be accelerated by winds and the reduced atmospheric pressures at high altitudes. When solid iodine is warmed, the solid sublimes...
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Phase Transitions02:31

Phase Transitions

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Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to...
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Stability of Conjugated Dienes01:28

Stability of Conjugated Dienes

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Introduction
A comparison of the enthalpies of hydrogenation of dienes reveals that conjugated dienes release less heat on hydrogenation, rendering them more stable than their nonconjugated analogs.
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Preparation of Large-area Vertical 2D Crystal Hetero-structures Through the Sulfurization of Transition Metal Films for Device Fabrication
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Hydrogenation-driven phase transition in single-layer TiSe2.

F Iyikanat1, A Kandemir2, H D Ozaydin1

  • 1Department of Physics, Izmir Institute of Technology, 35430, Izmir, Turkey.

Nanotechnology
|October 20, 2017
PubMed
Summary
This summary is machine-generated.

Hydrogenation transforms single-layer TiSe2 from a charge density wave (CDW) phase to a Td phase. Fully hydrogenated TiSe2 exhibits semiconducting properties and reduced heat capacity.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Single-layer Titanium Diselenide (TiSe2) exhibits a charge density wave (CDW) phase.
  • Understanding phase transitions and electronic properties is crucial for novel material applications.

Purpose of the Study:

  • Investigate the impact of hydrogenation on TiSe2's structural, vibrational, thermal, and electronic properties.
  • Determine the feasibility and consequences of hydrogen adsorption on single-layer TiSe2.
  • Explore potential phase transitions induced by hydrogenation.

Main Methods:

  • Utilized first-principles calculations based on density-functional theory (DFT).
  • Performed total energy and phonon calculations to assess structural stability and phase transitions.
  • Analyzed electronic band structure to determine semiconducting behavior and band gap.

Main Results:

  • Hydrogenation is feasible via H atom adsorption on each Se site in single-layer TiSe2.
  • Full hydrogenation induces a structural phase transition from the CDW phase to the Td phase.
  • Fully hydrogenated TiSe2 displays direct gap semiconducting behavior with a band gap of 119 meV.
  • Significant decrease in heat capacity observed upon full hydrogenation.

Conclusions:

  • Hydrogenation effectively modifies the properties of single-layer TiSe2.
  • The Td phase of hydrogenated TiSe2 is a stable semiconductor with potential applications.
  • Hydrogenation offers a pathway to tune the thermal and electronic characteristics of 2D materials.