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Related Concept Videos

Hess's Law03:40

Hess's Law

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There are two ways to determine the amount of heat involved in a chemical change: measure it experimentally, or calculate it from other experimentally determined enthalpy changes. Some reactions are difficult, if not impossible, to investigate and make accurate measurements for experimentally. And even when a reaction is not hard to perform or measure, it is convenient to be able to determine the heat involved in a reaction without having to perform an experiment.
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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.
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Hydrogen Bonds01:04

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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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Hydrogen Bonds

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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.
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Free Energy Changes for Nonstandard States03:25

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The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
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Emission Spectra02:39

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When solids, liquids, or condensed gases are heated sufficiently, they radiate some of the excess energy as light. Photons produced in this manner have a range of energies, and thereby produce a continuous spectrum in which an unbroken series of wavelengths is present.
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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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Significant quantum effects in hydrogen activation.

Georgios Kyriakou1, Erlend R M Davidson, Guowen Peng

  • 1Department of Chemistry, Tufts University , Medford, Massachusetts 02155-58132, United States.

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|April 2, 2014
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Summary
This summary is machine-generated.

Quantum effects significantly influence molecular hydrogen and deuterium dissociation on Pd/Cu(111) surfaces. Hydrogen activation increases with lower temperatures due to tunneling, while deuterium

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Area of Science:

  • Surface Science
  • Physical Chemistry
  • Quantum Mechanics

Background:

  • Molecular hydrogen dissociation is crucial in many processes.
  • Quantum effects are known to influence hydrogen reactivity but are not fully understood.
  • Investigating these effects requires controlled experimental systems.

Purpose of the Study:

  • To examine the impact of quantum effects on hydrogen and deuterium dissociation on a Pd/Cu(111) alloy.
  • To compare the temperature-dependent reactivity of H2 and D2 at the atomic level.
  • To elucidate the role of quantum tunneling in surface reactions.

Main Methods:

  • Utilized a Pd/Cu(111) alloy for controlled surface studies.
  • Experimentally measured hydrogen and deuterium uptake as a function of temperature.
  • Performed Density Functional Theory (DFT) simulations including quantum nuclear effects.
  • Employed Kinetic Monte Carlo (KMC) simulations to model reaction dynamics.

Main Results:

  • Observed distinct temperature-dependent behaviors for H2 and D2 activation.
  • H2 activation rate increased at lower temperatures, while D2 activation decreased.
  • DFT simulations confirmed significant quantum tunneling for H2 up to ~190 K and D2 up to ~140 K.
  • KMC simulations revealed thermodynamics-limited H2 uptake and kinetics-limited D2 dissociation.

Conclusions:

  • The dissociation of hydrogen and deuterium on surfaces is complex and governed by quantum mechanics.
  • Quantum tunneling plays a critical role in H2 and D2 dissociation at low temperatures.
  • Understanding these quantum effects can lead to better control over surface bond-breaking processes and novel chemistries like isotope separation.