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Related Concept Videos

Hydrogen Bonds01:04

Hydrogen Bonds

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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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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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Protein Film Infrared Electrochemistry Demonstrated for Study of H2 Oxidation by a [NiFe] Hydrogenase
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Electronegativity principle for hydrogen evolution activity using first-principles calculations.

Yi An1, Min Ouyang1, Shaoyu Kong1

  • 1Siyuan Laboratory, Guangzhou Key Laboratory of Vacuum Coating Technologies and New Energy Materials, Guangdong Provincial Engineering Technology Research Center of Vacuum Coating Technologies and New Energy Materials, Department of Physics, Jinan University, Guangzhou, Guangdong 510632, China. txbchen@jnu.edu.cn.

Physical Chemistry Chemical Physics : PCCP
|April 11, 2023
PubMed
Summary
This summary is machine-generated.

This study introduces Mulliken electronegativity as a key descriptor for catalyst activity in the hydrogen evolution reaction (HER). Lower catalyst electronegativity correlates with faster reaction rates, improving upon traditional thermodynamic descriptors.

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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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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • The Sabatier principle, using adsorption energy (ΔGH), is a common descriptor for heterogeneous catalyst activity.
  • This descriptor often fails to quantitatively predict reaction rates due to its neglect of charge transfer dynamics.
  • Accurate prediction of catalytic activity is crucial for developing efficient electrocatalysts, such as for the hydrogen evolution reaction (HER).

Purpose of the Study:

  • To investigate the role of interfacial charge transfer in catalytic activity for the hydrogen evolution reaction (HER).
  • To identify a more accurate descriptor for predicting HER catalyst kinetics beyond traditional thermodynamic parameters.
  • To establish a new principle for catalyst design based on electronic properties.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Both canonical and grand-canonical ensembles were utilized to model catalytic systems.
  • The correlation between reaction kinetics, interfacial charge transfer, and catalyst electronic properties (Mulliken electronegativity) was analyzed.

Main Results:

  • A positive correlation between reaction kinetics and interfacial charge transfer was observed for the HER.
  • The grand-canonical ensemble provided a more linear Sabatier relationship for HER catalysts compared to the canonical ensemble, highlighting the importance of surface charge.
  • Catalyst Mulliken electronegativity (χ) was found to be a robust descriptor, showing a linear dependence of the reaction barrier on χ across various catalysts.

Conclusions:

  • Lower catalyst electronegativity leads to a lower reaction barrier and consequently a faster hydrogen evolution reaction rate.
  • The proposed electronegativity principle offers a reaction route and pH-independent method for predicting and designing efficient HER catalysts.
  • This work establishes interfacial charge transfer, captured by electronegativity, as a critical factor in heterogeneous catalysis.